(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide

C30H43N3O6 — CID 139990084

IUPAC(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide
SMILESCOc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C30H43N3O6/c1-19(2)15-27(35)32-26(17-22-9-13-25(39-6)14-10-22)29(36)33-28(20(3)4)30(37)31-23(18-34)16-21-7-11-24(38-5)12-8-21/h7-14,19-20,23,26,28,34H,15-18H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t23-,26-,28-/m0/s1
InChIKeyFKRGOYXKKPWRGW-WSHBGFIESA-N
MW541.69 g/mol
LogP2.64
Rot. Bonds15

About (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide

(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide (PubChem CID 139990084) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide
PubChem CID139990084
Molecular FormulaC30H43N3O6
Molecular Weight541.69 g/mol
Exact Mass541.32
IUPAC Name(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide
SMILESCOc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C30H43N3O6/c1-19(2)15-27(35)32-26(17-22-9-13-25(39-6)14-10-22)29(36)33-28(20(3)4)30(37)31-23(18-34)16-21-7-11-24(38-5)12-8-21/h7-14,19-20,23,26,28,34H,15-18H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t23-,26-,28-/m0/s1
InChIKeyFKRGOYXKKPWRGW-WSHBGFIESA-N
XLogP2.64
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide
CID 139990099
2-chloro-N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 118117352
[(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate
CID 139990083
(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(propanoylamino)pentanoyl]amino]pentanamide
CID 71192185
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 66747921
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(quinoline-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52941452
N-(1,3-dihydroxypropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 65315308
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18490225
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18490232

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide (CID 139990084) is (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide is COc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)C)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide?
The InChIKey is FKRGOYXKKPWRGW-WSHBGFIESA-N. The full InChI is InChI=1S/C30H43N3O6/c1-19(2)15-27(35)32-26(17-22-9-13-25(39-6)14-10-22)29(36)33-28(20(3)4)30(37)31-23(18-34)16-21-7-11-24(38-5)12-8-21/h7-14,19-20,23,26,28,34H,15-18H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t23-,26-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide?
(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide has a molecular weight of 541.69 g/mol, XLogP of 2.64, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 139990084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).