N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide

C62H86N10O8 — CID 143889056

About N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide

N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide (PubChem CID 143889056) has the molecular formula C62H86N10O8 and a molecular weight of 1099.43 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide
• PubChem CID: 143889056
• Molecular Formula: C62H86N10O8
• Molecular Weight: 1099.43 g/mol
• Exact Mass: 1098.66
• IUPAC Name: N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(O)N[C@H]3C[C@@H](C(=O)N4CCC[C@@H]4c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CCC[C@@H]1c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C62H86N10O8/c1-39(63-3)55(73)67-53(43-23-13-7-14-24-43)61(79)71-37-47(35-51(71)59(77)69-33-17-27-49(69)41-19-9-5-10-20-41)65-57(75)45-29-31-46(32-30-45)58(76)66-48-36-52(60(78)70-34-18-28-50(70)42-21-11-6-12-22-42)72(38-48)62(80)54(44-25-15-8-16-26-44)68-56(74)40(2)64-4/h5-6,9-12,19-22,29-32,39-40,43-44,47-54,57,63-65,75H,7-8,13-18,23-28,33-38H2,1-4H3,(H,66,76)(H,67,73)(H,68,74)/t39-,40-,47-,48-,49+,50+,51-,52-,53-,54-,57?/m0/s1
• InChIKey: UIGPADFIOBSVCR-WSYRJWQSSA-N
• XLogP: 5.01
• TPSA: 224.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide?

The IUPAC name of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide (CID 143889056) is N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide.

What is the SMILES notation for N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide?

The canonical SMILES for N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(O)N[C@H]3C[C@@H](C(=O)N4CCC[C@@H]4c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CCC[C@@H]1c1ccccc1)C1CCCCC1.

What is the InChIKey of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide?

The InChIKey is UIGPADFIOBSVCR-WSYRJWQSSA-N. The full InChI is InChI=1S/C62H86N10O8/c1-39(63-3)55(73)67-53(43-23-13-7-14-24-43)61(79)71-37-47(35-51(71)59(77)69-33-17-27-49(69)41-19-9-5-10-20-41)65-57(75)45-29-31-46(32-30-45)58(76)66-48-36-52(60(78)70-34-18-28-50(70)42-21-11-6-12-22-42)72(38-48)62(80)54(44-25-15-8-16-26-44)68-56(74)40(2)64-4/h5-6,9-12,19-22,29-32,39-40,43-44,47-54,57,63-65,75H,7-8,13-18,23-28,33-38H2,1-4H3,(H,66,76)(H,67,73)(H,68,74)/t39-,40-,47-,48-,49+,50+,51-,52-,53-,54-,57?/m0/s1.

What are the key properties of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide?

N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide has a molecular weight of 1099.43 g/mol, XLogP of 5.01, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide is sourced from PubChem (CID 143889056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).