(2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide

C26H41N9O4S — CID 86577808

IUPAC(2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide
SMILESCC(=O)Nc1nc(-c2cccc(NC(=O)C(CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)c2)cs1
InChIInChI=1S/C26H41N9O4S/c1-16(36)32-26-35-22(15-40-26)17-7-6-8-18(13-17)33-25(39)21(34-24(38)20(30)10-3-5-12-28)14-31-23(37)19(29)9-2-4-11-27/h6-8,13,15,19-21H,2-5,9-12,14,27-30H2,1H3,(H,31,37)(H,33,39)(H,34,38)(H,32,35,36)/t19-,20-,21?/m0/s1
InChIKeyKUELULIDUGSXCB-AHTKWCMKSA-N
MW575.74 g/mol
LogP0.22
Rot. Bonds17

About (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide

(2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide (PubChem CID 86577808) has the molecular formula C26H41N9O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide.

Molecular Properties

Compound Name(2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide
PubChem CID86577808
Molecular FormulaC26H41N9O4S
Molecular Weight575.74 g/mol
Exact Mass575.30
IUPAC Name(2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide
SMILESCC(=O)Nc1nc(-c2cccc(NC(=O)C(CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)c2)cs1
InChIInChI=1S/C26H41N9O4S/c1-16(36)32-26-35-22(15-40-26)17-7-6-8-18(13-17)33-25(39)21(34-24(38)20(30)10-3-5-12-28)14-31-23(37)19(29)9-2-4-11-27/h6-8,13,15,19-21H,2-5,9-12,14,27-30H2,1H3,(H,31,37)(H,33,39)(H,34,38)(H,32,35,36)/t19-,20-,21?/m0/s1
InChIKeyKUELULIDUGSXCB-AHTKWCMKSA-N
XLogP0.22
TPSA233.37 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 50.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide?
The IUPAC name of (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide (CID 86577808) is (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide.
What is the SMILES notation for (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide?
The canonical SMILES for (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide is CC(=O)Nc1nc(-c2cccc(NC(=O)C(CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)c2)cs1.
What is the InChIKey of (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide?
The InChIKey is KUELULIDUGSXCB-AHTKWCMKSA-N. The full InChI is InChI=1S/C26H41N9O4S/c1-16(36)32-26-35-22(15-40-26)17-7-6-8-18(13-17)33-25(39)21(34-24(38)20(30)10-3-5-12-28)14-31-23(37)19(29)9-2-4-11-27/h6-8,13,15,19-21H,2-5,9-12,14,27-30H2,1H3,(H,31,37)(H,33,39)(H,34,38)(H,32,35,36)/t19-,20-,21?/m0/s1.
What are the key properties of (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide?
(2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide has a molecular weight of 575.74 g/mol, XLogP of 0.22, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide is sourced from PubChem (CID 86577808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).