1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C36H55N7O3 — CID 58737863

IUPAC1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@H](C[C@@H](C)CN[C@H](C(=O)NCc2ccccc2)C(C)C)N=[N+]=[N-])c1
InChIInChI=1S/C36H55N7O3/c1-8-18-43(19-9-2)36(46)30-17-13-16-29(22-30)34(44)40-31(20-25(3)4)32(41-42-37)21-27(7)23-38-33(26(5)6)35(45)39-24-28-14-11-10-12-15-28/h10-17,22,25-27,31-33,38H,8-9,18-21,23-24H2,1-7H3,(H,39,45)(H,40,44)/t27-,31+,32+,33+/m1/s1
InChIKeyZIAYNRLEGUYISA-XQSZSLLBSA-N
MW633.88 g/mol
LogP6.73
Rot. Bonds20

About 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58737863) has the molecular formula C36H55N7O3 and a molecular weight of 633.88 g/mol. Its IUPAC name is 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58737863
Molecular FormulaC36H55N7O3
Molecular Weight633.88 g/mol
Exact Mass633.44
IUPAC Name1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@H](C[C@@H](C)CN[C@H](C(=O)NCc2ccccc2)C(C)C)N=[N+]=[N-])c1
InChIInChI=1S/C36H55N7O3/c1-8-18-43(19-9-2)36(46)30-17-13-16-29(22-30)34(44)40-31(20-25(3)4)32(41-42-37)21-27(7)23-38-33(26(5)6)35(45)39-24-28-14-11-10-12-15-28/h10-17,22,25-27,31-33,38H,8-9,18-21,23-24H2,1-7H3,(H,39,45)(H,40,44)/t27-,31+,32+,33+/m1/s1
InChIKeyZIAYNRLEGUYISA-XQSZSLLBSA-N
XLogP6.73
TPSA139.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.88
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium
CID 142262746
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879
(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
CID 91575328
(2R)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119369801
2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119348612
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156515
1-N-[(2S,3R)-4-[[chloro(phenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 139979471
1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714827
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58737863) is 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@H](C[C@@H](C)CN[C@H](C(=O)NCc2ccccc2)C(C)C)N=[N+]=[N-])c1.
What is the InChIKey of 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is ZIAYNRLEGUYISA-XQSZSLLBSA-N. The full InChI is InChI=1S/C36H55N7O3/c1-8-18-43(19-9-2)36(46)30-17-13-16-29(22-30)34(44)40-31(20-25(3)4)32(41-42-37)21-27(7)23-38-33(26(5)6)35(45)39-24-28-14-11-10-12-15-28/h10-17,22,25-27,31-33,38H,8-9,18-21,23-24H2,1-7H3,(H,39,45)(H,40,44)/t27-,31+,32+,33+/m1/s1.
What are the key properties of 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 633.88 g/mol, XLogP of 6.73, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4S,5S,7R)-5-azido-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,7-dimethyloctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58737863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).