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

C44H57N5O7 — CID 70089012

IUPACbenzyl 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
SMILESCCCC[C@H](NC(=O)C(C)Nc1c(C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CCO)C(=O)NCc1ccncc1
InChIInChI=1S/C44H57N5O7/c1-5-6-16-37(43(54)49-38(25-29(2)3)39(51)26-34(21-24-50)42(53)46-27-31-19-22-45-23-20-31)48-41(52)30(4)47-40-35-15-11-10-14-33(35)17-18-36(40)44(55)56-28-32-12-8-7-9-13-32/h7-15,17-20,22-23,29-30,34,37-39,47,50-51H,5-6,16,21,24-28H2,1-4H3,(H,46,53)(H,48,52)(H,49,54)/t30?,34?,37-,38-,39-/m0/s1
InChIKeyOMUSSXZEVVAKTO-ZUPQZFSGSA-N
MW767.97 g/mol
LogP5.66
Rot. Bonds22

About 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

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 (PubChem CID 70089012) has the molecular formula C44H57N5O7 and a molecular weight of 767.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID70089012
Molecular FormulaC44H57N5O7
Molecular Weight767.97 g/mol
Exact Mass767.43
IUPAC Namebenzyl 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
SMILESCCCC[C@H](NC(=O)C(C)Nc1c(C(=O)OCc2ccccc2)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CCO)C(=O)NCc1ccncc1
InChIInChI=1S/C44H57N5O7/c1-5-6-16-37(43(54)49-38(25-29(2)3)39(51)26-34(21-24-50)42(53)46-27-31-19-22-45-23-20-31)48-41(52)30(4)47-40-35-15-11-10-14-33(35)17-18-36(40)44(55)56-28-32-12-8-7-9-13-32/h7-15,17-20,22-23,29-30,34,37-39,47,50-51H,5-6,16,21,24-28H2,1-4H3,(H,46,53)(H,48,52)(H,49,54)/t30?,34?,37-,38-,39-/m0/s1
InChIKeyOMUSSXZEVVAKTO-ZUPQZFSGSA-N
XLogP5.66
TPSA178.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 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-[[(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
(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-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428700
(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
benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-[ethyl(2-methylbutyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429522
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
(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-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10479751
N-[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
CID 14861450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(CCO)C(=O)NCc1ccncc1.
What is the InChIKey of 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?
The InChIKey is OMUSSXZEVVAKTO-ZUPQZFSGSA-N. The full InChI is InChI=1S/C44H57N5O7/c1-5-6-16-37(43(54)49-38(25-29(2)3)39(51)26-34(21-24-50)42(53)46-27-31-19-22-45-23-20-31)48-41(52)30(4)47-40-35-15-11-10-14-33(35)17-18-36(40)44(55)56-28-32-12-8-7-9-13-32/h7-15,17-20,22-23,29-30,34,37-39,47,50-51H,5-6,16,21,24-28H2,1-4H3,(H,46,53)(H,48,52)(H,49,54)/t30?,34?,37-,38-,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 767.97 g/mol, XLogP of 5.66, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70089012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).