(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C24H31ClN4O7 — CID 59696800

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C24H31ClN4O7/c1-13(2)9-20(31)28-18-7-6-15(10-17(18)25)22(34)26-14(3)24(36)29-8-4-5-19(29)23(35)27-16(12-30)11-21(32)33/h6-7,10,12-14,16,19H,4-5,8-9,11H2,1-3H3,(H,26,34)(H,27,35)(H,28,31)(H,32,33)/t14-,16-,19-/m0/s1
InChIKeyDNDAWJCCPSVPPL-QOKNQOGYSA-N
MW522.99 g/mol
LogP1.59
Rot. Bonds11

About (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59696800) has the molecular formula C24H31ClN4O7 and a molecular weight of 522.99 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59696800
Molecular FormulaC24H31ClN4O7
Molecular Weight522.99 g/mol
Exact Mass522.19
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C24H31ClN4O7/c1-13(2)9-20(31)28-18-7-6-15(10-17(18)25)22(34)26-14(3)24(36)29-8-4-5-19(29)23(35)27-16(12-30)11-21(32)33/h6-7,10,12-14,16,19H,4-5,8-9,11H2,1-3H3,(H,26,34)(H,27,35)(H,28,31)(H,32,33)/t14-,16-,19-/m0/s1
InChIKeyDNDAWJCCPSVPPL-QOKNQOGYSA-N
XLogP1.59
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59696800) is (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1Cl.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is DNDAWJCCPSVPPL-QOKNQOGYSA-N. The full InChI is InChI=1S/C24H31ClN4O7/c1-13(2)9-20(31)28-18-7-6-15(10-17(18)25)22(34)26-14(3)24(36)29-8-4-5-19(29)23(35)27-16(12-30)11-21(32)33/h6-7,10,12-14,16,19H,4-5,8-9,11H2,1-3H3,(H,26,34)(H,27,35)(H,28,31)(H,32,33)/t14-,16-,19-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 522.99 g/mol, XLogP of 1.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59696800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).