(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid

C37H57N7O10 — CID 102092572

IUPAC(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C37H57N7O10/c1-6-7-14-26(36(51)52)42-34(49)28(18-24(4)5)43-33(48)27(17-23(2)3)41-31(46)20-38-30(45)19-39-35(50)29-15-11-16-44(29)32(47)21-40-37(53)54-22-25-12-9-8-10-13-25/h8-10,12-13,23-24,26-29H,6-7,11,14-22H2,1-5H3,(H,38,45)(H,39,50)(H,40,53)(H,41,46)(H,42,49)(H,43,48)(H,51,52)/t26-,27-,28-,29-/m0/s1
InChIKeyUIOWHHFDNBCPBZ-DZUOILHNSA-N
MW759.90 g/mol
LogP0.96
Rot. Bonds22

About (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 102092572) has the molecular formula C37H57N7O10 and a molecular weight of 759.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid
PubChem CID102092572
Molecular FormulaC37H57N7O10
Molecular Weight759.90 g/mol
Exact Mass759.42
IUPAC Name(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C37H57N7O10/c1-6-7-14-26(36(51)52)42-34(49)28(18-24(4)5)43-33(48)27(17-23(2)3)41-31(46)20-38-30(45)19-39-35(50)29-15-11-16-44(29)32(47)21-40-37(53)54-22-25-12-9-8-10-13-25/h8-10,12-13,23-24,26-29H,6-7,11,14-22H2,1-5H3,(H,38,45)(H,39,50)(H,40,53)(H,41,46)(H,42,49)(H,43,48)(H,51,52)/t26-,27-,28-,29-/m0/s1
InChIKeyUIOWHHFDNBCPBZ-DZUOILHNSA-N
XLogP0.96
TPSA241.44 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.90
LogP ≤ 50.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid with MolForge

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Related Compounds

1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
CID 67333595
CID 67333595
CID 67333591
CID 67333591
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 16733171
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 99689139
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 78318639
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid (CID 102092572) is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid?
The InChIKey is UIOWHHFDNBCPBZ-DZUOILHNSA-N. The full InChI is InChI=1S/C37H57N7O10/c1-6-7-14-26(36(51)52)42-34(49)28(18-24(4)5)43-33(48)27(17-23(2)3)41-31(46)20-38-30(45)19-39-35(50)29-15-11-16-44(29)32(47)21-40-37(53)54-22-25-12-9-8-10-13-25/h8-10,12-13,23-24,26-29H,6-7,11,14-22H2,1-5H3,(H,38,45)(H,39,50)(H,40,53)(H,41,46)(H,42,49)(H,43,48)(H,51,52)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 759.90 g/mol, XLogP of 0.96, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 102092572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).