(2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide

C48H66N10O10 — CID 88958071

IUPAC(2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@]1(C)CCC(=O)N1)C(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C48H66N10O10/c1-28(2)20-35(43(64)51-27-42(63)58-18-8-9-19-58)55-45(66)36(21-29(3)4)56-46(67)37(22-30-12-14-32(59)15-13-30)53-40(61)25-50-44(65)38(23-31-24-49-34-11-7-6-10-33(31)34)54-41(62)26-52-47(68)48(5)17-16-39(60)57-48/h6-7,10-15,24,28-29,35-38,49,59H,8-9,16-23,25-27H2,1-5H3,(H,50,65)(H,51,64)(H,52,68)(H,53,61)(H,54,62)(H,55,66)(H,56,67)(H,57,60)/t35-,36+,37-,38-,48-/m0/s1
InChIKeyWTUSTVLANGXRKM-VEOKXPGUSA-N
MW943.12 g/mol
LogP0.33
Rot. Bonds23

About (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 88958071) has the molecular formula C48H66N10O10 and a molecular weight of 943.12 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID88958071
Molecular FormulaC48H66N10O10
Molecular Weight943.12 g/mol
Exact Mass942.50
IUPAC Name(2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@]1(C)CCC(=O)N1)C(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C48H66N10O10/c1-28(2)20-35(43(64)51-27-42(63)58-18-8-9-19-58)55-45(66)36(21-29(3)4)56-46(67)37(22-30-12-14-32(59)15-13-30)53-40(61)25-50-44(65)38(23-31-24-49-34-11-7-6-10-33(31)34)54-41(62)26-52-47(68)48(5)17-16-39(60)57-48/h6-7,10-15,24,28-29,35-38,49,59H,8-9,16-23,25-27H2,1-5H3,(H,50,65)(H,51,64)(H,52,68)(H,53,61)(H,54,62)(H,55,66)(H,56,67)(H,57,60)/t35-,36+,37-,38-,48-/m0/s1
InChIKeyWTUSTVLANGXRKM-VEOKXPGUSA-N
XLogP0.33
TPSA289.13 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.12
LogP ≤ 50.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 57368432
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 19949371
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301290
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235734
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19946197
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 100992198
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 19949428
(3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 11147210
(3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 10974989
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19953062
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18492190
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10124007

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide (CID 88958071) is (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@]1(C)CCC(=O)N1)C(=O)NCC(=O)N1CCCC1.
What is the InChIKey of (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WTUSTVLANGXRKM-VEOKXPGUSA-N. The full InChI is InChI=1S/C48H66N10O10/c1-28(2)20-35(43(64)51-27-42(63)58-18-8-9-19-58)55-45(66)36(21-29(3)4)56-46(67)37(22-30-12-14-32(59)15-13-30)53-40(61)25-50-44(65)38(23-31-24-49-34-11-7-6-10-33(31)34)54-41(62)26-52-47(68)48(5)17-16-39(60)57-48/h6-7,10-15,24,28-29,35-38,49,59H,8-9,16-23,25-27H2,1-5H3,(H,50,65)(H,51,64)(H,52,68)(H,53,61)(H,54,62)(H,55,66)(H,56,67)(H,57,60)/t35-,36+,37-,38-,48-/m0/s1.
What are the key properties of (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 943.12 g/mol, XLogP of 0.33, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 88958071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).