(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide

C103H157N25O24 — CID 162665875

IUPAC(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide
SMILESCOc1ccc2ccc(-c3cn(C(C)(C)C(=O)N4CC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N5CCC[C@@H]5C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc5ccccc5)C(C)C)C(C)C)C4)nn3)cc2c1
InChIInChI=1S/C103H157N25O24/c1-54(2)46-69(84(140)120-102(21,22)94(150)127-44-29-32-71(127)85(141)115-76(55(3)4)86(142)122-101(19,20)93(149)123-100(17,18)91(147)114-67(38-41-73(105)131)82(138)113-66(37-40-72(104)130)81(137)110-64(53-129)47-59-30-27-26-28-31-59)111-75(133)50-107-88(144)96(9,10)121-87(143)77(56(5)6)116-92(148)99(15,16)119-83(139)68(39-42-74(106)132)112-78(134)57(7)108-89(145)97(11,12)117-79(135)58(8)109-90(146)98(13,14)118-80(136)62-43-45-126(51-62)95(151)103(23,24)128-52-70(124-125-128)61-34-33-60-35-36-65(152-25)49-63(60)48-61/h26-28,30-31,33-36,48-49,52,54-58,62,64,66-69,71,76-77,129H,29,32,37-47,50-51,53H2,1-25H3,(H2,104,130)(H2,105,131)(H2,106,132)(H,107,144)(H,108,145)(H,109,146)(H,110,137)(H,111,133)(H,112,134)(H,113,138)(H,114,147)(H,115,141)(H,116,148)(H,117,135)(H,118,136)(H,119,139)(H,120,140)(H,121,143)(H,122,142)(H,123,149)/t57-,58-,62+,64-,66-,67-,68-,69-,71+,76-,77-/m0/s1
InChIKeyBCJCWEOPOOHLGU-ZFARGGLHSA-N
MW2129.54 g/mol
LogP-2.15
Rot. Bonds55

About (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide

(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 162665875) has the molecular formula C103H157N25O24 and a molecular weight of 2129.54 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide
PubChem CID162665875
Molecular FormulaC103H157N25O24
Molecular Weight2129.54 g/mol
Exact Mass2128.18
IUPAC Name(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide
SMILESCOc1ccc2ccc(-c3cn(C(C)(C)C(=O)N4CC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N5CCC[C@@H]5C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc5ccccc5)C(C)C)C(C)C)C4)nn3)cc2c1
InChIInChI=1S/C103H157N25O24/c1-54(2)46-69(84(140)120-102(21,22)94(150)127-44-29-32-71(127)85(141)115-76(55(3)4)86(142)122-101(19,20)93(149)123-100(17,18)91(147)114-67(38-41-73(105)131)82(138)113-66(37-40-72(104)130)81(137)110-64(53-129)47-59-30-27-26-28-31-59)111-75(133)50-107-88(144)96(9,10)121-87(143)77(56(5)6)116-92(148)99(15,16)119-83(139)68(39-42-74(106)132)112-78(134)57(7)108-89(145)97(11,12)117-79(135)58(8)109-90(146)98(13,14)118-80(136)62-43-45-126(51-62)95(151)103(23,24)128-52-70(124-125-128)61-34-33-60-35-36-65(152-25)49-63(60)48-61/h26-28,30-31,33-36,48-49,52,54-58,62,64,66-69,71,76-77,129H,29,32,37-47,50-51,53H2,1-25H3,(H2,104,130)(H2,105,131)(H2,106,132)(H,107,144)(H,108,145)(H,109,146)(H,110,137)(H,111,133)(H,112,134)(H,113,138)(H,114,147)(H,115,141)(H,116,148)(H,117,135)(H,118,136)(H,119,139)(H,120,140)(H,121,143)(H,122,142)(H,123,149)/t57-,58-,62+,64-,66-,67-,68-,69-,71+,76-,77-/m0/s1
InChIKeyBCJCWEOPOOHLGU-ZFARGGLHSA-N
XLogP-2.15
TPSA724.76 Ų
H-Bond Donors21
H-Bond Acceptors27
Rotatable Bonds55
Heavy Atoms152
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002129.54
LogP ≤ 5-2.15
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1027

Analyze (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide (CID 162665875) is (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide is COc1ccc2ccc(-c3cn(C(C)(C)C(=O)N4CC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N5CCC[C@@H]5C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc5ccccc5)C(C)C)C(C)C)C4)nn3)cc2c1.
What is the InChIKey of (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide?
The InChIKey is BCJCWEOPOOHLGU-ZFARGGLHSA-N. The full InChI is InChI=1S/C103H157N25O24/c1-54(2)46-69(84(140)120-102(21,22)94(150)127-44-29-32-71(127)85(141)115-76(55(3)4)86(142)122-101(19,20)93(149)123-100(17,18)91(147)114-67(38-41-73(105)131)82(138)113-66(37-40-72(104)130)81(137)110-64(53-129)47-59-30-27-26-28-31-59)111-75(133)50-107-88(144)96(9,10)121-87(143)77(56(5)6)116-92(148)99(15,16)119-83(139)68(39-42-74(106)132)112-78(134)57(7)108-89(145)97(11,12)117-79(135)58(8)109-90(146)98(13,14)118-80(136)62-43-45-126(51-62)95(151)103(23,24)128-52-70(124-125-128)61-34-33-60-35-36-65(152-25)49-63(60)48-61/h26-28,30-31,33-36,48-49,52,54-58,62,64,66-69,71,76-77,129H,29,32,37-47,50-51,53H2,1-25H3,(H2,104,130)(H2,105,131)(H2,106,132)(H,107,144)(H,108,145)(H,109,146)(H,110,137)(H,111,133)(H,112,134)(H,113,138)(H,114,147)(H,115,141)(H,116,148)(H,117,135)(H,118,136)(H,119,139)(H,120,140)(H,121,143)(H,122,142)(H,123,149)/t57-,58-,62+,64-,66-,67-,68-,69-,71+,76-,77-/m0/s1.
What are the key properties of (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide?
(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 2129.54 g/mol, XLogP of -2.15, 55 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 162665875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).