(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

C45H64N10O5 — CID 10328099

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 10328099) has the molecular formula C45H64N10O5 and a molecular weight of 825.07 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 10328099
• Molecular Formula: C45H64N10O5
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.51
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)cc1)NCc1ccc2ccccc2c1)C1CCCCC1)C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C45H64N10O5/c1-28(2)24-37(44(60)55-23-9-15-38(55)40(47)56)53-41(57)35(14-8-22-50-45(48)49)52-43(59)39(32-11-4-3-5-12-32)54-42(58)36(26-29-17-20-34(46)21-18-29)51-27-30-16-19-31-10-6-7-13-33(31)25-30/h6-7,10,13,16-21,25,28,32,35-39,51H,3-5,8-9,11-12,14-15,22-24,26-27,46H2,1-2H3,(H2,47,56)(H,52,59)(H,53,57)(H,54,58)(H4,48,49,50)/t35-,36-,37-,38-,39-/m0/s1
• InChIKey: NXJZVENNHZQXJV-MQDBWYGVSA-N
• XLogP: 2.73
• TPSA: 253.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 10328099) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)cc1)NCc1ccc2ccccc2c1)C1CCCCC1)C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NXJZVENNHZQXJV-MQDBWYGVSA-N. The full InChI is InChI=1S/C45H64N10O5/c1-28(2)24-37(44(60)55-23-9-15-38(55)40(47)56)53-41(57)35(14-8-22-50-45(48)49)52-43(59)39(32-11-4-3-5-12-32)54-42(58)36(26-29-17-20-34(46)21-18-29)51-27-30-16-19-31-10-6-7-13-33(31)25-30/h6-7,10,13,16-21,25,28,32,35-39,51H,3-5,8-9,11-12,14-15,22-24,26-27,46H2,1-2H3,(H2,47,56)(H,52,59)(H,53,57)(H,54,58)(H4,48,49,50)/t35-,36-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 825.07 g/mol, XLogP of 2.73, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10328099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).