(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid

C30H35N5O6 — CID 70101606

IUPAC(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccn3)cc2)cc1
InChIInChI=1S/C30H35N5O6/c1-19(2)16-25(29(39)34-24(18-28(37)38)21-9-13-23(41-3)14-10-21)33-27(36)17-20-7-11-22(12-8-20)32-30(40)35-26-6-4-5-15-31-26/h4-15,19,24-25H,16-18H2,1-3H3,(H,33,36)(H,34,39)(H,37,38)(H2,31,32,35,40)/t24-,25-/m0/s1
InChIKeyQLIDPQDGTPVZEZ-DQEYMECFSA-N
MW561.64 g/mol
LogP4.14
Rot. Bonds13

About (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid

(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 70101606) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
PubChem CID70101606
Molecular FormulaC30H35N5O6
Molecular Weight561.64 g/mol
Exact Mass561.26
IUPAC Name(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccn3)cc2)cc1
InChIInChI=1S/C30H35N5O6/c1-19(2)16-25(29(39)34-24(18-28(37)38)21-9-13-23(41-3)14-10-21)33-27(36)17-20-7-11-22(12-8-20)32-30(40)35-26-6-4-5-15-31-26/h4-15,19,24-25H,16-18H2,1-3H3,(H,33,36)(H,34,39)(H,37,38)(H2,31,32,35,40)/t24-,25-/m0/s1
InChIKeyQLIDPQDGTPVZEZ-DQEYMECFSA-N
XLogP4.14
TPSA158.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid
CID 22316527
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-pyridin-2-ylpropanamide
CID 29466251
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid
CID 18313929
1-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylurea
CID 92685488
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
CID 18404600
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane
CID 162177214
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70099930
(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70100423
1-(4-ethylphenyl)-3-pyridin-2-ylurea
CID 6469550
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide
CID 18186667

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid (CID 70101606) is (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccn3)cc2)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is QLIDPQDGTPVZEZ-DQEYMECFSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-19(2)16-25(29(39)34-24(18-28(37)38)21-9-13-23(41-3)14-10-21)33-27(36)17-20-7-11-22(12-8-20)32-30(40)35-26-6-4-5-15-31-26/h4-15,19,24-25H,16-18H2,1-3H3,(H,33,36)(H,34,39)(H,37,38)(H2,31,32,35,40)/t24-,25-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid?
(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 561.64 g/mol, XLogP of 4.14, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 70101606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).