benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate

C43H60N4O6 — CID 70044193

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)/C=C(\CCC)C(=O)NCC(C)C)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C43H60N4O6/c1-8-10-23-38(41(50)46-36(25-29(3)4)39(48)26-34(17-9-2)40(49)44-27-30(5)6)47(37-24-16-21-33-20-14-15-22-35(33)37)42(51)31(7)45-43(52)53-28-32-18-12-11-13-19-32/h11-16,18-22,24,26,29-31,36,38-39,48H,8-10,17,23,25,27-28H2,1-7H3,(H,44,49)(H,45,52)(H,46,50)/b34-26+/t31-,36-,38-,39-/m0/s1
InChIKeyFXBREGACVWOKKX-IVYNQIDZSA-N
MW728.98 g/mol
LogP7.44
Rot. Bonds20

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 70044193) has the molecular formula C43H60N4O6 and a molecular weight of 728.98 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate
PubChem CID70044193
Molecular FormulaC43H60N4O6
Molecular Weight728.98 g/mol
Exact Mass728.45
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)/C=C(\CCC)C(=O)NCC(C)C)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C43H60N4O6/c1-8-10-23-38(41(50)46-36(25-29(3)4)39(48)26-34(17-9-2)40(49)44-27-30(5)6)47(37-24-16-21-33-20-14-15-22-35(33)37)42(51)31(7)45-43(52)53-28-32-18-12-11-13-19-32/h11-16,18-22,24,26,29-31,36,38-39,48H,8-10,17,23,25,27-28H2,1-7H3,(H,44,49)(H,45,52)(H,46,50)/b34-26+/t31-,36-,38-,39-/m0/s1
InChIKeyFXBREGACVWOKKX-IVYNQIDZSA-N
XLogP7.44
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate
CID 70361867
benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate
CID 70055710
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429274
benzyl N-[(2S,3S)-1-[[(2S)-1-[[6-hydroxy-7-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]undecan-5-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10795874
benzyl 1-[[1-[[(2S)-1-[[(4S,5S)-5-hydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate
CID 70048267
benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10391650
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-2,3-dihydroxy-6-methyl-1-morpholin-4-ylheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10417239
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylcarbamoyl)hept-4-en-2-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate
CID 57305474
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-6-methyl-2,3-dioxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10461222
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate (CID 70044193) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate is CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)/C=C(\CCC)C(=O)NCC(C)C)N(C(=O)[C@H](C)NC(=O)OCc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FXBREGACVWOKKX-IVYNQIDZSA-N. The full InChI is InChI=1S/C43H60N4O6/c1-8-10-23-38(41(50)46-36(25-29(3)4)39(48)26-34(17-9-2)40(49)44-27-30(5)6)47(37-24-16-21-33-20-14-15-22-35(33)37)42(51)31(7)45-43(52)53-28-32-18-12-11-13-19-32/h11-16,18-22,24,26,29-31,36,38-39,48H,8-10,17,23,25,27-28H2,1-7H3,(H,44,49)(H,45,52)(H,46,50)/b34-26+/t31-,36-,38-,39-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 728.98 g/mol, XLogP of 7.44, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70044193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).