(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid

C38H62N8O15 — CID 70010550

IUPAC(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C(=O)CCCC(=O)O)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1)C1CCCCC1
InChIInChI=1S/C38H62N8O15/c1-19(2)14-27(38(60)61)46(29(51)10-7-11-30(52)53)37(59)26(18-48)44-33(55)23(12-13-28(39)50)42-36(58)31(21-8-5-4-6-9-21)45-35(57)25(17-47)43-32(54)20(3)41-34(56)24-15-22(49)16-40-24/h19-27,31,40,47-49H,4-18H2,1-3H3,(H2,39,50)(H,41,56)(H,42,58)(H,43,54)(H,44,55)(H,45,57)(H,52,53)(H,60,61)/t20-,22+,23-,24-,25-,26-,27-,31+/m0/s1
InChIKeyBPXVZDMUOCPNEE-LBIWPGHWSA-N
MW870.95 g/mol
LogP-3.91
Rot. Bonds25

About (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid (PubChem CID 70010550) has the molecular formula C38H62N8O15 and a molecular weight of 870.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid
PubChem CID70010550
Molecular FormulaC38H62N8O15
Molecular Weight870.95 g/mol
Exact Mass870.43
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C(=O)CCCC(=O)O)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1)C1CCCCC1
InChIInChI=1S/C38H62N8O15/c1-19(2)14-27(38(60)61)46(29(51)10-7-11-30(52)53)37(59)26(18-48)44-33(55)23(12-13-28(39)50)42-36(58)31(21-8-5-4-6-9-21)45-35(57)25(17-47)43-32(54)20(3)41-34(56)24-15-22(49)16-40-24/h19-27,31,40,47-49H,4-18H2,1-3H3,(H2,39,50)(H,41,56)(H,42,58)(H,43,54)(H,44,55)(H,45,57)(H,52,53)(H,60,61)/t20-,22+,23-,24-,25-,26-,27-,31+/m0/s1
InChIKeyBPXVZDMUOCPNEE-LBIWPGHWSA-N
XLogP-3.91
TPSA373.29 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.95
LogP ≤ 5-3.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[5-amino-2-[[2-[[(4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 146561151
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 11320020
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175715811
(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 146616400
(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175618585
5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
CID 22952781
(2R)-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-2-(methylamino)acetyl]amino]acetyl]-methylamino]-4-methylpentanoic acid
CID 11852301
N-[(1S)-1-cyclopentylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 81391568
5-amino-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-5-oxopentanoic acid
CID 18223693
2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
CID 52917433
(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 146616463
4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22704928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid (CID 70010550) is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C(=O)CCCC(=O)O)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1)C1CCCCC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid?
The InChIKey is BPXVZDMUOCPNEE-LBIWPGHWSA-N. The full InChI is InChI=1S/C38H62N8O15/c1-19(2)14-27(38(60)61)46(29(51)10-7-11-30(52)53)37(59)26(18-48)44-33(55)23(12-13-28(39)50)42-36(58)31(21-8-5-4-6-9-21)45-35(57)25(17-47)43-32(54)20(3)41-34(56)24-15-22(49)16-40-24/h19-27,31,40,47-49H,4-18H2,1-3H3,(H2,39,50)(H,41,56)(H,42,58)(H,43,54)(H,44,55)(H,45,57)(H,52,53)(H,60,61)/t20-,22+,23-,24-,25-,26-,27-,31+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid has a molecular weight of 870.95 g/mol, XLogP of -3.91, 25 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 70010550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).