(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide

About (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide (PubChem CID 136505268) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name	(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide
PubChem CID	136505268
Molecular Formula	C30H35N3O7
Molecular Weight	549.62 g/mol
Exact Mass	549.25
IUPAC Name	(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide
SMILES	COc1cccc(C=CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)c2c(O)[nH]c(O)c2C)C(C)C)c2ccccc2)c1OC
InChI	InChI=1S/C30H35N3O7/c1-17(2)26(27(36)25-18(3)29(37)33-30(25)38)32-24(35)16-21(19-10-7-6-8-11-19)31-23(34)15-14-20-12-9-13-22(39-4)28(20)40-5/h6-15,17,21,26,33,37-38H,16H2,1-5H3,(H,31,34)(H,32,35)/t21-,26-/m0/s1
InChIKey	ZVPKJYWUWWDZHR-LVXARBLLSA-N
XLogP	4.04
TPSA	149.98 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide?

The IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide (CID 136505268) is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide.

What is the SMILES notation for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide?

The canonical SMILES for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide is COc1cccc(C=CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)c2c(O)[nH]c(O)c2C)C(C)C)c2ccccc2)c1OC.

What is the InChIKey of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide?

The InChIKey is ZVPKJYWUWWDZHR-LVXARBLLSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-17(2)26(27(36)25-18(3)29(37)33-30(25)38)32-24(35)16-21(19-10-7-6-8-11-19)31-23(34)15-14-20-12-9-13-22(39-4)28(20)40-5/h6-15,17,21,26,33,37-38H,16H2,1-5H3,(H,31,34)(H,32,35)/t21-,26-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide?

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide has a molecular weight of 549.62 g/mol, XLogP of 4.04, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide is sourced from PubChem (CID 136505268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).