(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid

C27H40N4O8S — CID 73354796

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C27H40N4O8S/c1-5-15(3)22(25(36)28-18(6-2)27(38)39)30-24(35)20-8-7-12-31(20)26(37)19(11-13-40-4)29-23(34)17-14-16(32)9-10-21(17)33/h9-10,14-15,18-20,22,32-33H,5-8,11-13H2,1-4H3,(H,28,36)(H,29,34)(H,30,35)(H,38,39)/t15-,18-,19-,20-,22-/m0/s1
InChIKeyFHPAAJGESVVAEV-BTAJCFKJSA-N
MW580.70 g/mol
LogP1.45
Rot. Bonds14

About (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid (PubChem CID 73354796) has the molecular formula C27H40N4O8S and a molecular weight of 580.70 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid
PubChem CID73354796
Molecular FormulaC27H40N4O8S
Molecular Weight580.70 g/mol
Exact Mass580.26
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C27H40N4O8S/c1-5-15(3)22(25(36)28-18(6-2)27(38)39)30-24(35)20-8-7-12-31(20)26(37)19(11-13-40-4)29-23(34)17-14-16(32)9-10-21(17)33/h9-10,14-15,18-20,22,32-33H,5-8,11-13H2,1-4H3,(H,28,36)(H,29,34)(H,30,35)(H,38,39)/t15-,18-,19-,20-,22-/m0/s1
InChIKeyFHPAAJGESVVAEV-BTAJCFKJSA-N
XLogP1.45
TPSA185.37 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid (CID 73354796) is (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?
The InChIKey is FHPAAJGESVVAEV-BTAJCFKJSA-N. The full InChI is InChI=1S/C27H40N4O8S/c1-5-15(3)22(25(36)28-18(6-2)27(38)39)30-24(35)20-8-7-12-31(20)26(37)19(11-13-40-4)29-23(34)17-14-16(32)9-10-21(17)33/h9-10,14-15,18-20,22,32-33H,5-8,11-13H2,1-4H3,(H,28,36)(H,29,34)(H,30,35)(H,38,39)/t15-,18-,19-,20-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid has a molecular weight of 580.70 g/mol, XLogP of 1.45, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[(2,5-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 73354796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).