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

C43H62N4O6 — CID 70048267

IUPACbenzyl 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
SMILESCCCC[C@H](NC(=O)C(C)Nc1c(C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C43H62N4O6/c1-9-10-20-36(42(51)47-37(23-27(2)3)38(48)24-35(29(6)7)41(50)44-25-28(4)5)46-40(49)30(8)45-39-33-19-15-14-18-32(33)21-22-34(39)43(52)53-26-31-16-12-11-13-17-31/h11-19,21-22,27-30,35-38,45,48H,9-10,20,23-26H2,1-8H3,(H,44,50)(H,46,49)(H,47,51)/t30?,35?,36-,37-,38-/m0/s1
InChIKeyWQZUQQCVKNGAJM-PJZPYMEKSA-N
MW730.99 g/mol
LogP7.00
Rot. Bonds21

About 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

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 (PubChem CID 70048267) has the molecular formula C43H62N4O6 and a molecular weight of 730.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID70048267
Molecular FormulaC43H62N4O6
Molecular Weight730.99 g/mol
Exact Mass730.47
IUPAC Namebenzyl 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
SMILESCCCC[C@H](NC(=O)C(C)Nc1c(C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C43H62N4O6/c1-9-10-20-36(42(51)47-37(23-27(2)3)38(48)24-35(29(6)7)41(50)44-25-28(4)5)46-40(49)30(8)45-39-33-19-15-14-18-32(33)21-22-34(39)43(52)53-26-31-16-12-11-13-17-31/h11-19,21-22,27-30,35-38,45,48H,9-10,20,23-26H2,1-8H3,(H,44,50)(H,46,49)(H,47,51)/t30?,35?,36-,37-,38-/m0/s1
InChIKeyWQZUQQCVKNGAJM-PJZPYMEKSA-N
XLogP7.00
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.99
LogP ≤ 57.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 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 1-[[1-[[(2S)-1-[[(4S,5S)-5,9-dihydroxy-2-methyl-7-(pyridin-4-ylmethylcarbamoyl)nonan-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate
CID 70089012
(4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide
CID 70046268
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)-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
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429321
(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 129463259
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
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
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
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
(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide
CID 20786756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H](NC(=O)C(C)Nc1c(C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(C(=O)NCC(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is WQZUQQCVKNGAJM-PJZPYMEKSA-N. The full InChI is InChI=1S/C43H62N4O6/c1-9-10-20-36(42(51)47-37(23-27(2)3)38(48)24-35(29(6)7)41(50)44-25-28(4)5)46-40(49)30(8)45-39-33-19-15-14-18-32(33)21-22-34(39)43(52)53-26-31-16-12-11-13-17-31/h11-19,21-22,27-30,35-38,45,48H,9-10,20,23-26H2,1-8H3,(H,44,50)(H,46,49)(H,47,51)/t30?,35?,36-,37-,38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 730.99 g/mol, XLogP of 7.00, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70048267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).