(2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide

C25H32N6O4S3 — CID 166820878

IUPAC(2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=S)Nc1ccc(N=C=S)cc1)C(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C25H32N6O4S3/c1-4-16(2)22(24(35)26-12-13-31-20(32)9-10-21(31)33)30-23(34)19(11-14-38-3)29-25(37)28-18-7-5-17(6-8-18)27-15-36/h5-10,16,19,22H,4,11-14H2,1-3H3,(H,26,35)(H,30,34)(H2,28,29,37)/t16-,19-,22-/m0/s1
InChIKeyXRIVUWFLOSAKLJ-BPXKWBHBSA-N
MW576.77 g/mol
LogP2.40
Rot. Bonds14

About (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide

(2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide (PubChem CID 166820878) has the molecular formula C25H32N6O4S3 and a molecular weight of 576.77 g/mol. Its IUPAC name is (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide
PubChem CID166820878
Molecular FormulaC25H32N6O4S3
Molecular Weight576.77 g/mol
Exact Mass576.16
IUPAC Name(2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=S)Nc1ccc(N=C=S)cc1)C(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C25H32N6O4S3/c1-4-16(2)22(24(35)26-12-13-31-20(32)9-10-21(31)33)30-23(34)19(11-14-38-3)29-25(37)28-18-7-5-17(6-8-18)27-15-36/h5-10,16,19,22H,4,11-14H2,1-3H3,(H,26,35)(H,30,34)(H2,28,29,37)/t16-,19-,22-/m0/s1
InChIKeyXRIVUWFLOSAKLJ-BPXKWBHBSA-N
XLogP2.40
TPSA132.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide (CID 166820878) is (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=S)Nc1ccc(N=C=S)cc1)C(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide?
The InChIKey is XRIVUWFLOSAKLJ-BPXKWBHBSA-N. The full InChI is InChI=1S/C25H32N6O4S3/c1-4-16(2)22(24(35)26-12-13-31-20(32)9-10-21(31)33)30-23(34)19(11-14-38-3)29-25(37)28-18-7-5-17(6-8-18)27-15-36/h5-10,16,19,22H,4,11-14H2,1-3H3,(H,26,35)(H,30,34)(H2,28,29,37)/t16-,19-,22-/m0/s1.
What are the key properties of (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide?
(2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide has a molecular weight of 576.77 g/mol, XLogP of 2.40, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[[(2S)-2-[(4-isothiocyanatophenyl)carbamothioylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 166820878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).