benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate

C31H43N3O7 — CID 10816867

IUPACbenzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC[C@H](NC(=O)OCc1ccc(OC)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C31H43N3O7/c1-7-25(33-31(38)41-19-23-13-15-24(39-6)16-14-23)28(35)32-26(17-20(2)3)29(36)34-27(21(4)5)30(37)40-18-22-11-9-8-10-12-22/h8-16,20-21,25-27H,7,17-19H2,1-6H3,(H,32,35)(H,33,38)(H,34,36)/t25-,26+,27-/m0/s1
InChIKeyZQSBFFCMEGWVIY-VJGNERBWSA-N
MW569.70 g/mol
LogP4.12
Rot. Bonds15

About benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate

benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 10816867) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID10816867
Molecular FormulaC31H43N3O7
Molecular Weight569.70 g/mol
Exact Mass569.31
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC[C@H](NC(=O)OCc1ccc(OC)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C31H43N3O7/c1-7-25(33-31(38)41-19-23-13-15-24(39-6)16-14-23)28(35)32-26(17-20(2)3)29(36)34-27(21(4)5)30(37)40-18-22-11-9-8-10-12-22/h8-16,20-21,25-27H,7,17-19H2,1-6H3,(H,32,35)(H,33,38)(H,34,36)/t25-,26+,27-/m0/s1
InChIKeyZQSBFFCMEGWVIY-VJGNERBWSA-N
XLogP4.12
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-oxohexanoyl]amino]butanoyl]amino]pentanoate
CID 100919556
(2S)-2-[[(2S)-3-(4-butoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 175929334
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
CID 14581813
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 67825117
(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 175929326

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate (CID 10816867) is benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate is CC[C@H](NC(=O)OCc1ccc(OC)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is ZQSBFFCMEGWVIY-VJGNERBWSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-7-25(33-31(38)41-19-23-13-15-24(39-6)16-14-23)28(35)32-26(17-20(2)3)29(36)34-27(21(4)5)30(37)40-18-22-11-9-8-10-12-22/h8-16,20-21,25-27H,7,17-19H2,1-6H3,(H,32,35)(H,33,38)(H,34,36)/t25-,26+,27-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 569.70 g/mol, XLogP of 4.12, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10816867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).