(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C37H49N5O10S — CID 58786066

IUPAC(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)C1CCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C37H49N5O10S/c1-5-11-27(32(44)36(48)38-21-29(43)41-31(37(49)50)24-12-7-6-8-13-24)39-34(46)28(20-22(2)3)40-35(47)30(23-14-9-10-15-23)42-33(45)25-16-18-26(19-17-25)53(4,51)52/h6-8,12-13,16-19,22-23,27-28,30-31H,5,9-11,14-15,20-21H2,1-4H3,(H,38,48)(H,39,46)(H,40,47)(H,41,43)(H,42,45)(H,49,50)/t27?,28-,30-,31-/m0/s1
InChIKeyYKIZHTOPYBPTPJ-OOWXYQDFSA-N
MW755.89 g/mol
LogP1.82
Rot. Bonds19

About (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 58786066) has the molecular formula C37H49N5O10S and a molecular weight of 755.89 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID58786066
Molecular FormulaC37H49N5O10S
Molecular Weight755.89 g/mol
Exact Mass755.32
IUPAC Name(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)C1CCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C37H49N5O10S/c1-5-11-27(32(44)36(48)38-21-29(43)41-31(37(49)50)24-12-7-6-8-13-24)39-34(46)28(20-22(2)3)40-35(47)30(23-14-9-10-15-23)42-33(45)25-16-18-26(19-17-25)53(4,51)52/h6-8,12-13,16-19,22-23,27-28,30-31H,5,9-11,14-15,20-21H2,1-4H3,(H,38,48)(H,39,46)(H,40,47)(H,41,43)(H,42,45)(H,49,50)/t27?,28-,30-,31-/m0/s1
InChIKeyYKIZHTOPYBPTPJ-OOWXYQDFSA-N
XLogP1.82
TPSA234.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.89
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 58786066) is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)C1CCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is YKIZHTOPYBPTPJ-OOWXYQDFSA-N. The full InChI is InChI=1S/C37H49N5O10S/c1-5-11-27(32(44)36(48)38-21-29(43)41-31(37(49)50)24-12-7-6-8-13-24)39-34(46)28(20-22(2)3)40-35(47)30(23-14-9-10-15-23)42-33(45)25-16-18-26(19-17-25)53(4,51)52/h6-8,12-13,16-19,22-23,27-28,30-31H,5,9-11,14-15,20-21H2,1-4H3,(H,38,48)(H,39,46)(H,40,47)(H,41,43)(H,42,45)(H,49,50)/t27?,28-,30-,31-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 755.89 g/mol, XLogP of 1.82, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58786066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).