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

C45H62N4O6 — CID 57305474

IUPACbenzyl 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
SMILESCCCC[C@](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C=C(CC)C(=O)NCC(C)C)(c1cccc2ccccc12)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N
InChIInChI=1S/C45H62N4O6/c1-6-8-26-45(38-25-17-23-36-22-15-16-24-37(36)38,49(42(52)32(5)46)44(54)55-30-34-20-13-10-14-21-34)43(53)48-39(27-33-18-11-9-12-19-33)40(50)28-35(7-2)41(51)47-29-31(3)4/h10,13-17,20-25,28,31-33,39-40,50H,6-9,11-12,18-19,26-27,29-30,46H2,1-5H3,(H,47,51)(H,48,53)/t32-,39-,40-,45+/m0/s1
InChIKeyAUFQZOVUKHSCGL-UDDBAOATSA-N
MW755.01 g/mol
LogP7.66
Rot. Bonds18

About 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

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 (PubChem CID 57305474) has the molecular formula C45H62N4O6 and a molecular weight of 755.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID57305474
Molecular FormulaC45H62N4O6
Molecular Weight755.01 g/mol
Exact Mass754.47
IUPAC Namebenzyl 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
SMILESCCCC[C@](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C=C(CC)C(=O)NCC(C)C)(c1cccc2ccccc12)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N
InChIInChI=1S/C45H62N4O6/c1-6-8-26-45(38-25-17-23-36-22-15-16-24-37(36)38,49(42(52)32(5)46)44(54)55-30-34-20-13-10-14-21-34)43(53)48-39(27-33-18-11-9-12-19-33)40(50)28-35(7-2)41(51)47-29-31(3)4/h10,13-17,20-25,28,31-33,39-40,50H,6-9,11-12,18-19,26-27,29-30,46H2,1-5H3,(H,47,51)(H,48,53)/t32-,39-,40-,45+/m0/s1
InChIKeyAUFQZOVUKHSCGL-UDDBAOATSA-N
XLogP7.66
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)-9-(oxan-2-yloxy)decan-4-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate
CID 57043257
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
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-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
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CID 166156830
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
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benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
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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-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 100979465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C=C(CC)C(=O)NCC(C)C)(c1cccc2ccccc12)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N.
What is the InChIKey of 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?
The InChIKey is AUFQZOVUKHSCGL-UDDBAOATSA-N. The full InChI is InChI=1S/C45H62N4O6/c1-6-8-26-45(38-25-17-23-36-22-15-16-24-37(36)38,49(42(52)32(5)46)44(54)55-30-34-20-13-10-14-21-34)43(53)48-39(27-33-18-11-9-12-19-33)40(50)28-35(7-2)41(51)47-29-31(3)4/h10,13-17,20-25,28,31-33,39-40,50H,6-9,11-12,18-19,26-27,29-30,46H2,1-5H3,(H,47,51)(H,48,53)/t32-,39-,40-,45+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 755.01 g/mol, XLogP of 7.66, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57305474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).