benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate

C31H48N4O7 — CID 71660926

IUPACbenzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C31H48N4O7/c1-21(2)18-25(16-15-23(5)37)33-29(39)26(19-36)34-30(40)28(22(3)4)35-27(38)14-10-7-11-17-32-31(41)42-20-24-12-8-6-9-13-24/h6,8-9,12-13,15-16,21-22,25-26,28,36H,7,10-11,14,17-20H2,1-5H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)/b16-15+/t25-,26+,28+/m1/s1
InChIKeyUSWSBMPIRXQVIP-KURKRMDRSA-N
MW588.75 g/mol
LogP2.77
Rot. Bonds19

About benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate

benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 71660926) has the molecular formula C31H48N4O7 and a molecular weight of 588.75 g/mol. Its IUPAC name is benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID71660926
Molecular FormulaC31H48N4O7
Molecular Weight588.75 g/mol
Exact Mass588.35
IUPAC Namebenzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C31H48N4O7/c1-21(2)18-25(16-15-23(5)37)33-29(39)26(19-36)34-30(40)28(22(3)4)35-27(38)14-10-7-11-17-32-31(41)42-20-24-12-8-6-9-13-24/h6,8-9,12-13,15-16,21-22,25-26,28,36H,7,10-11,14,17-20H2,1-5H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)/b16-15+/t25-,26+,28+/m1/s1
InChIKeyUSWSBMPIRXQVIP-KURKRMDRSA-N
XLogP2.77
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
CID 46930349
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 45481897

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate (CID 71660926) is benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate is CC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is USWSBMPIRXQVIP-KURKRMDRSA-N. The full InChI is InChI=1S/C31H48N4O7/c1-21(2)18-25(16-15-23(5)37)33-29(39)26(19-36)34-30(40)28(22(3)4)35-27(38)14-10-7-11-17-32-31(41)42-20-24-12-8-6-9-13-24/h6,8-9,12-13,15-16,21-22,25-26,28,36H,7,10-11,14,17-20H2,1-5H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)/b16-15+/t25-,26+,28+/m1/s1.
What are the key properties of benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate?
benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 2.77, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(E,4S)-2-methyl-7-oxooct-5-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 71660926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).