(2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

C30H40N4O7S — CID 118709667

IUPAC(2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)cc1
InChIInChI=1S/C30H40N4O7S/c1-22(31-28(35)21-34-14-16-41-17-15-34)29(36)33-27(20-24-9-11-26(40-2)12-10-24)30(37)32-25(13-18-42(3,38)39)19-23-7-5-4-6-8-23/h4-13,18,22,25,27H,14-17,19-21H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)/b18-13+/t22-,25+,27-/m0/s1
InChIKeyWWEIZQXCFWSDCA-LJFIHKBPSA-N
MW600.74 g/mol
LogP0.85
Rot. Bonds14

About (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

(2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 118709667) has the molecular formula C30H40N4O7S and a molecular weight of 600.74 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
PubChem CID118709667
Molecular FormulaC30H40N4O7S
Molecular Weight600.74 g/mol
Exact Mass600.26
IUPAC Name(2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)cc1
InChIInChI=1S/C30H40N4O7S/c1-22(31-28(35)21-34-14-16-41-17-15-34)29(36)33-27(20-24-9-11-26(40-2)12-10-24)30(37)32-25(13-18-42(3,38)39)19-23-7-5-4-6-8-23/h4-13,18,22,25,27H,14-17,19-21H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)/b18-13+/t22-,25+,27-/m0/s1
InChIKeyWWEIZQXCFWSDCA-LJFIHKBPSA-N
XLogP0.85
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (CID 118709667) is (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?
The InChIKey is WWEIZQXCFWSDCA-LJFIHKBPSA-N. The full InChI is InChI=1S/C30H40N4O7S/c1-22(31-28(35)21-34-14-16-41-17-15-34)29(36)33-27(20-24-9-11-26(40-2)12-10-24)30(37)32-25(13-18-42(3,38)39)19-23-7-5-4-6-8-23/h4-13,18,22,25,27H,14-17,19-21H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)/b18-13+/t22-,25+,27-/m0/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?
(2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 600.74 g/mol, XLogP of 0.85, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-N-[(E,2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 118709667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).