N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide

C62H74N12O8S2 — CID 46914031

About N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide

N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide (PubChem CID 46914031) has the molecular formula C62H74N12O8S2 and a molecular weight of 1179.48 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide
• PubChem CID: 46914031
• Molecular Formula: C62H74N12O8S2
• Molecular Weight: 1179.48 g/mol
• Exact Mass: 1178.52
• IUPAC Name: N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide
• SMILES: Cc1nc2ccccc2cc1C(=O)N[C@@H](CSSC[C@H](NC(=O)c1cc2ccccc2nc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN
• InChI: InChI=1S/C62H74N12O8S2/c1-39-45(35-43-21-9-11-23-47(43)67-39)55(75)71-51(61(81)73-31-13-25-53(73)59(79)69-49(57(77)65-29-15-27-63)33-41-17-5-3-6-18-41)37-83-84-38-52(72-56(76)46-36-44-22-10-12-24-48(44)68-40(46)2)62(82)74-32-14-26-54(74)60(80)70-50(58(78)66-30-16-28-64)34-42-19-7-4-8-20-42/h3-12,17-24,35-36,49-54H,13-16,25-34,37-38,63-64H2,1-2H3,(H,65,77)(H,66,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: YJBHYESKQYBIAG-ZOPNQXNNSA-N
• XLogP: 4.05
• TPSA: 293.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.48
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide?

The IUPAC name of N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide (CID 46914031) is N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide?

The canonical SMILES for N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide is Cc1nc2ccccc2cc1C(=O)N[C@@H](CSSC[C@H](NC(=O)c1cc2ccccc2nc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN.

What is the InChIKey of N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide?

The InChIKey is YJBHYESKQYBIAG-ZOPNQXNNSA-N. The full InChI is InChI=1S/C62H74N12O8S2/c1-39-45(35-43-21-9-11-23-47(43)67-39)55(75)71-51(61(81)73-31-13-25-53(73)59(79)69-49(57(77)65-29-15-27-63)33-41-17-5-3-6-18-41)37-83-84-38-52(72-56(76)46-36-44-22-10-12-24-48(44)68-40(46)2)62(82)74-32-14-26-54(74)60(80)70-50(58(78)66-30-16-28-64)34-42-19-7-4-8-20-42/h3-12,17-24,35-36,49-54H,13-16,25-34,37-38,63-64H2,1-2H3,(H,65,77)(H,66,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide?

N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide has a molecular weight of 1179.48 g/mol, XLogP of 4.05, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide is sourced from PubChem (CID 46914031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).