(2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide

C29H39N9O5S — CID 102184509

About (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide

(2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide (PubChem CID 102184509) has the molecular formula C29H39N9O5S and a molecular weight of 625.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide
• PubChem CID: 102184509
• Molecular Formula: C29H39N9O5S
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.28
• IUPAC Name: (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide
• SMILES: CCc1nc2ccccc2cc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)NCCCN
• InChI: InChI=1S/C29H39N9O5S/c1-2-20-19(12-17-6-3-4-7-21(17)35-20)26(40)36-22(8-9-25(31)39)28(42)37-23(13-18-14-32-16-34-18)29(43)38-24(15-44)27(41)33-11-5-10-30/h3-4,6-7,12,14,16,22-24,44H,2,5,8-11,13,15,30H2,1H3,(H2,31,39)(H,32,34)(H,33,41)(H,36,40)(H,37,42)(H,38,43)/t22-,23-,24-/m0/s1
• InChIKey: CREOVJLBVRPMIX-HJOGWXRNSA-N
• XLogP: -0.51
• TPSA: 227.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide (CID 102184509) is (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide is CCc1nc2ccccc2cc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)NCCCN.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide?

The InChIKey is CREOVJLBVRPMIX-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H39N9O5S/c1-2-20-19(12-17-6-3-4-7-21(17)35-20)26(40)36-22(8-9-25(31)39)28(42)37-23(13-18-14-32-16-34-18)29(43)38-24(15-44)27(41)33-11-5-10-30/h3-4,6-7,12,14,16,22-24,44H,2,5,8-11,13,15,30H2,1H3,(H2,31,39)(H,32,34)(H,33,41)(H,36,40)(H,37,42)(H,38,43)/t22-,23-,24-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide has a molecular weight of 625.76 g/mol, XLogP of -0.51, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2R)-1-(3-aminopropylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[(2-ethylquinoline-3-carbonyl)amino]pentanediamide is sourced from PubChem (CID 102184509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).