(4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

C109H155N21O29 — CID 87920661

IUPAC(4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
SMILESCOC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C(=O)N[C@@H](CCC(=O)NCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC(=O)OC)C2=O)C(=O)OC)C(=O)OC)C1=O
InChIInChI=1S/C109H155N21O29/c1-106(2,3)156-91(137)42-37-79(121-97(143)77(36-41-90(135)136)118-89(134)63-125-47-49-126(64-94(140)157-107(4,5)6)51-53-128(66-96(142)159-109(10,11)12)54-52-127(50-48-125)65-95(141)158-108(7,8)9)98(144)120-78(99(145)122-81(105(151)155-18)35-39-87(132)111-44-24-46-130-60-70-56-68(30-32-72(70)113-83(103(130)149)58-93(139)153-16)101(147)124(14)62-85-116-75-27-21-22-28-76(75)117-85)33-40-88(133)119-80(104(150)154-17)34-38-86(131)110-43-23-45-129-59-69-55-67(29-31-71(69)112-82(102(129)148)57-92(138)152-15)100(146)123(13)61-84-114-73-25-19-20-26-74(73)115-84/h19-22,25-32,55-56,77-83,112-113H,23-24,33-54,57-66H2,1-18H3,(H,110,131)(H,111,132)(H,114,115)(H,116,117)(H,118,134)(H,119,133)(H,120,144)(H,121,143)(H,122,145)(H,135,136)/t77-,78-,79-,80-,81-,82-,83-/m0/s1
InChIKeyOSMCGKDMXCWTBP-DTQLAAGHSA-N
MW2223.56 g/mol
LogP3.41
Rot. Bonds51

About (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (PubChem CID 87920661) has the molecular formula C109H155N21O29 and a molecular weight of 2223.56 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
PubChem CID87920661
Molecular FormulaC109H155N21O29
Molecular Weight2223.56 g/mol
Exact Mass2222.13
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
SMILESCOC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C(=O)N[C@@H](CCC(=O)NCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC(=O)OC)C2=O)C(=O)OC)C(=O)OC)C1=O
InChIInChI=1S/C109H155N21O29/c1-106(2,3)156-91(137)42-37-79(121-97(143)77(36-41-90(135)136)118-89(134)63-125-47-49-126(64-94(140)157-107(4,5)6)51-53-128(66-96(142)159-109(10,11)12)54-52-127(50-48-125)65-95(141)158-108(7,8)9)98(144)120-78(99(145)122-81(105(151)155-18)35-39-87(132)111-44-24-46-130-60-70-56-68(30-32-72(70)113-83(103(130)149)58-93(139)153-16)101(147)124(14)62-85-116-75-27-21-22-28-76(75)117-85)33-40-88(133)119-80(104(150)154-17)34-38-86(131)110-43-23-45-129-59-69-55-67(29-31-71(69)112-82(102(129)148)57-92(138)152-15)100(146)123(13)61-84-114-73-25-19-20-26-74(73)115-84/h19-22,25-32,55-56,77-83,112-113H,23-24,33-54,57-66H2,1-18H3,(H,110,131)(H,111,132)(H,114,115)(H,116,117)(H,118,134)(H,119,133)(H,120,144)(H,121,143)(H,122,145)(H,135,136)/t77-,78-,79-,80-,81-,82-,83-/m0/s1
InChIKeyOSMCGKDMXCWTBP-DTQLAAGHSA-N
XLogP3.41
TPSA627.02 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds51
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002223.56
LogP ≤ 53.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (CID 87920661) is (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is COC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C(=O)N[C@@H](CCC(=O)NCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC(=O)OC)C2=O)C(=O)OC)C(=O)OC)C1=O.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?
The InChIKey is OSMCGKDMXCWTBP-DTQLAAGHSA-N. The full InChI is InChI=1S/C109H155N21O29/c1-106(2,3)156-91(137)42-37-79(121-97(143)77(36-41-90(135)136)118-89(134)63-125-47-49-126(64-94(140)157-107(4,5)6)51-53-128(66-96(142)159-109(10,11)12)54-52-127(50-48-125)65-95(141)158-108(7,8)9)98(144)120-78(99(145)122-81(105(151)155-18)35-39-87(132)111-44-24-46-130-60-70-56-68(30-32-72(70)113-83(103(130)149)58-93(139)153-16)101(147)124(14)62-85-116-75-27-21-22-28-76(75)117-85)33-40-88(133)119-80(104(150)154-17)34-38-86(131)110-43-23-45-129-59-69-55-67(29-31-71(69)112-82(102(129)148)57-92(138)152-15)100(146)123(13)61-84-114-73-25-19-20-26-74(73)115-84/h19-22,25-32,55-56,77-83,112-113H,23-24,33-54,57-66H2,1-18H3,(H,110,131)(H,111,132)(H,114,115)(H,116,117)(H,118,134)(H,119,133)(H,120,144)(H,121,143)(H,122,145)(H,135,136)/t77-,78-,79-,80-,81-,82-,83-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 2223.56 g/mol, XLogP of 3.41, 51 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 87920661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).