2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid

C39H52N6O9 — CID 3010813

IUPAC2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1cccc(C)c1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C39H52N6O9/c1-5-13-27(33(47)38(52)41-21-29(46)44-31(34(40)48)24-15-8-6-9-16-24)42-36(50)28(20-22(2)3)43-37(51)32(25-17-10-7-11-18-25)45-35(49)26-19-12-14-23(4)30(26)39(53)54/h6,8-9,12,14-16,19,22,25,27-28,31-32H,5,7,10-11,13,17-18,20-21H2,1-4H3,(H2,40,48)(H,41,52)(H,42,50)(H,43,51)(H,44,46)(H,45,49)(H,53,54)/t27?,28-,31-,32-/m0/s1
InChIKeyQRUJMVLKNKNJHQ-JIWIFKLYSA-N
MW748.88 g/mol
LogP2.22
Rot. Bonds19

About 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid

2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid (PubChem CID 3010813) has the molecular formula C39H52N6O9 and a molecular weight of 748.88 g/mol. Its IUPAC name is 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid
PubChem CID3010813
Molecular FormulaC39H52N6O9
Molecular Weight748.88 g/mol
Exact Mass748.38
IUPAC Name2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1cccc(C)c1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C39H52N6O9/c1-5-13-27(33(47)38(52)41-21-29(46)44-31(34(40)48)24-15-8-6-9-16-24)42-36(50)28(20-22(2)3)43-37(51)32(25-17-10-7-11-18-25)45-35(49)26-19-12-14-23(4)30(26)39(53)54/h6,8-9,12,14-16,19,22,25,27-28,31-32H,5,7,10-11,13,17-18,20-21H2,1-4H3,(H2,40,48)(H,41,52)(H,42,50)(H,43,51)(H,44,46)(H,45,49)(H,53,54)/t27?,28-,31-,32-/m0/s1
InChIKeyQRUJMVLKNKNJHQ-JIWIFKLYSA-N
XLogP2.22
TPSA242.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 52.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid (CID 3010813) is 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1cccc(C)c1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.
What is the InChIKey of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid?
The InChIKey is QRUJMVLKNKNJHQ-JIWIFKLYSA-N. The full InChI is InChI=1S/C39H52N6O9/c1-5-13-27(33(47)38(52)41-21-29(46)44-31(34(40)48)24-15-8-6-9-16-24)42-36(50)28(20-22(2)3)43-37(51)32(25-17-10-7-11-18-25)45-35(49)26-19-12-14-23(4)30(26)39(53)54/h6,8-9,12,14-16,19,22,25,27-28,31-32H,5,7,10-11,13,17-18,20-21H2,1-4H3,(H2,40,48)(H,41,52)(H,42,50)(H,43,51)(H,44,46)(H,45,49)(H,53,54)/t27?,28-,31-,32-/m0/s1.
What are the key properties of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid?
2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid has a molecular weight of 748.88 g/mol, XLogP of 2.22, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid is sourced from PubChem (CID 3010813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).