(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid

C29H32N4O6S — CID 50991592

IUPAC(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1
InChIKeyKGPPRBTYRFIDAL-GOTSBHOMSA-N
MW564.66 g/mol
LogP2.60
Rot. Bonds15

About (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 50991592) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
PubChem CID50991592
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1
InChIKeyKGPPRBTYRFIDAL-GOTSBHOMSA-N
XLogP2.60
TPSA181.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid (CID 50991592) is (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KGPPRBTYRFIDAL-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 564.66 g/mol, XLogP of 2.60, 15 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)-5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 50991592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).