[4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate

C19H31N7O5S — CID 130232764

About [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate

[4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate (PubChem CID 130232764) has the molecular formula C19H31N7O5S and a molecular weight of 469.57 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate
• PubChem CID: 130232764
• Molecular Formula: C19H31N7O5S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.21
• IUPAC Name: [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate
• SMILES: NCNC(=O)[C@@H](N)Cc1ccc(OC(=O)NCCC[C@H](N)C(=O)N[C@@H](CS)C(N)=O)cc1
• InChI: InChI=1S/C19H31N7O5S/c20-10-25-17(28)14(22)8-11-3-5-12(6-4-11)31-19(30)24-7-1-2-13(21)18(29)26-15(9-32)16(23)27/h3-6,13-15,32H,1-2,7-10,20-22H2,(H2,23,27)(H,24,30)(H,25,28)(H,26,29)/t13-,14-,15-/m0/s1
• InChIKey: LLHUADPRYRXWFS-KKUMJFAQSA-N
• XLogP: -2.32
• TPSA: 217.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	-2.32
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate?

The IUPAC name of [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate (CID 130232764) is [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate.

What is the SMILES notation for [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate?

The canonical SMILES for [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate is NCNC(=O)[C@@H](N)Cc1ccc(OC(=O)NCCC[C@H](N)C(=O)N[C@@H](CS)C(N)=O)cc1.

What is the InChIKey of [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate?

The InChIKey is LLHUADPRYRXWFS-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H31N7O5S/c20-10-25-17(28)14(22)8-11-3-5-12(6-4-11)31-19(30)24-7-1-2-13(21)18(29)26-15(9-32)16(23)27/h3-6,13-15,32H,1-2,7-10,20-22H2,(H2,23,27)(H,24,30)(H,25,28)(H,26,29)/t13-,14-,15-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate?

[4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate has a molecular weight of 469.57 g/mol, XLogP of -2.32, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 130232764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).