(4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid

C30H31N5O5S — CID 50991769

IUPAC(4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C30H31N5O5S/c31-29(39)24(11-13-28(37)38)35-30(40)25(15-23-16-32-18-33-23)34-27(36)12-8-19-6-9-21(10-7-19)26-14-22(17-41-26)20-4-2-1-3-5-20/h1-7,9-10,14,16-18,24-25H,8,11-13,15H2,(H2,31,39)(H,32,33)(H,34,36)(H,35,40)(H,37,38)/t24-,25-/m0/s1
InChIKeyFXBVEEBXIZYGRY-DQEYMECFSA-N
MW573.68 g/mol
LogP3.30
Rot. Bonds14

About (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 50991769) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID50991769
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC Name(4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C30H31N5O5S/c31-29(39)24(11-13-28(37)38)35-30(40)25(15-23-16-32-18-33-23)34-27(36)12-8-19-6-9-21(10-7-19)26-14-22(17-41-26)20-4-2-1-3-5-20/h1-7,9-10,14,16-18,24-25H,8,11-13,15H2,(H2,31,39)(H,32,33)(H,34,36)(H,35,40)(H,37,38)/t24-,25-/m0/s1
InChIKeyFXBVEEBXIZYGRY-DQEYMECFSA-N
XLogP3.30
TPSA167.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Bacitracin
CID 10909430
Baciguent
CID 65281
(4S)-4-(((2S)-2-(((4R)-2-((1R,2R)-1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl)amino)-4-methylpentanoyl)amino)-5-(((2R,3S)-1-(((3R,6R,9R,12R,15R,18R,21R)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-((2R)-butan-2-yl)-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-5-oxopentanoic acid
CID 60196264
Bacitracin A
CID 56679083
Ebiratide
CID 6918103
Baciquent
CID 6474109
Bacitracin A (8CI)
CID 439542
H-Asp-Met-His-Asp-Glu-Phe-N(Me)Phe-Gly-Leu-Met-NH2
CID 71583210
H-Asp-Met-His-Asp-His-Phe-N(Me)Phe-Gly-Leu-Met-NH2
CID 71583445
Ac-Asp-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-DL-Nle-Ala-Arg-Ala-Glu-Gln-DL-aMeLeu-Ala-Gln-Glu(1)-Ala-His-Lys(1)-Asn-Arg-Lys-Leu-DL-3Thi-Glu-DL-aMeLeu-Ile-NH2
CID 127032010
Ac-Asp-Leu-Thr-D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-DL-Nle-Ala-Arg-Ala-Glu-Gln-DL-aMeLeu-Ala-Gln-Glu(1)-Ala-His-Lys(1)-Asn-Arg-Lys-Leu-DL-2Thi-Glu-DL-aMeLeu-Ile-NH2
CID 127033842
Bacitracin, Pharmaceutical Secondary Standard; Certified Reference Material
CID 6714010

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid (CID 50991769) is (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is FXBVEEBXIZYGRY-DQEYMECFSA-N. The full InChI is InChI=1S/C30H31N5O5S/c31-29(39)24(11-13-28(37)38)35-30(40)25(15-23-16-32-18-33-23)34-27(36)12-8-19-6-9-21(10-7-19)26-14-22(17-41-26)20-4-2-1-3-5-20/h1-7,9-10,14,16-18,24-25H,8,11-13,15H2,(H2,31,39)(H,32,33)(H,34,36)(H,35,40)(H,37,38)/t24-,25-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 573.68 g/mol, XLogP of 3.30, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 50991769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).