(4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid

C30H32N4O7S2 — CID 50991885

IUPAC(4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(C3=NC4C=CC=CC4S3)s2)cc1
InChIInChI=1S/C30H32N4O7S2/c31-28(40)20(10-15-26(36)37)33-29(41)21(11-16-27(38)39)32-25(35)14-7-17-5-8-18(9-6-17)22-12-13-24(42-22)30-34-19-3-1-2-4-23(19)43-30/h1-6,8-9,12-13,19-21,23H,7,10-11,14-16H2,(H2,31,40)(H,32,35)(H,33,41)(H,36,37)(H,38,39)/t19?,20-,21-,23?/m0/s1
InChIKeyJPBACOMSCALQCR-AZXFEVOCSA-N
MW624.74 g/mol
LogP2.89
Rot. Bonds15

About (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 50991885) has the molecular formula C30H32N4O7S2 and a molecular weight of 624.74 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID50991885
Molecular FormulaC30H32N4O7S2
Molecular Weight624.74 g/mol
Exact Mass624.17
IUPAC Name(4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(C3=NC4C=CC=CC4S3)s2)cc1
InChIInChI=1S/C30H32N4O7S2/c31-28(40)20(10-15-26(36)37)33-29(41)21(11-16-27(38)39)32-25(35)14-7-17-5-8-18(9-6-17)22-12-13-24(42-22)30-34-19-3-1-2-4-23(19)43-30/h1-6,8-9,12-13,19-21,23H,7,10-11,14-16H2,(H2,31,40)(H,32,35)(H,33,41)(H,36,37)(H,38,39)/t19?,20-,21-,23?/m0/s1
InChIKeyJPBACOMSCALQCR-AZXFEVOCSA-N
XLogP2.89
TPSA188.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid (CID 50991885) is (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(C3=NC4C=CC=CC4S3)s2)cc1.
What is the InChIKey of (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is JPBACOMSCALQCR-AZXFEVOCSA-N. The full InChI is InChI=1S/C30H32N4O7S2/c31-28(40)20(10-15-26(36)37)33-29(41)21(11-16-27(38)39)32-25(35)14-7-17-5-8-18(9-6-17)22-12-13-24(42-22)30-34-19-3-1-2-4-23(19)43-30/h1-6,8-9,12-13,19-21,23H,7,10-11,14-16H2,(H2,31,40)(H,32,35)(H,33,41)(H,36,37)(H,38,39)/t19?,20-,21-,23?/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 624.74 g/mol, XLogP of 2.89, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 50991885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).