(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C40H60N12O9 — CID 10396135

About (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10396135) has the molecular formula C40H60N12O9 and a molecular weight of 852.99 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 10396135
• Molecular Formula: C40H60N12O9
• Molecular Weight: 852.99 g/mol
• Exact Mass: 852.46
• IUPAC Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)C=C(C)NCCNC(C)=CC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C40H60N12O9/c1-25(19-27(3)53)44-16-17-45-26(2)20-29(54)13-14-33(55)47-22-34(56)48-23-35(57)49-24-36(58)50-31(21-28-9-5-4-6-10-28)39(61)52-18-8-12-32(52)38(60)51-30(37(41)59)11-7-15-46-40(42)43/h4-6,9-10,19-20,30-32,44-45H,7-8,11-18,21-24H2,1-3H3,(H2,41,59)(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,60)(H4,42,43,46)/t30-,31-,32-/m0/s1
• InChIKey: ZTRDVITUIXWPOH-CPCREDONSA-N
• XLogP: -3.00
• TPSA: 331.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.99
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 10396135) is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CC(=O)C=C(C)NCCNC(C)=CC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZTRDVITUIXWPOH-CPCREDONSA-N. The full InChI is InChI=1S/C40H60N12O9/c1-25(19-27(3)53)44-16-17-45-26(2)20-29(54)13-14-33(55)47-22-34(56)48-23-35(57)49-24-36(58)50-31(21-28-9-5-4-6-10-28)39(61)52-18-8-12-32(52)38(60)51-30(37(41)59)11-7-15-46-40(42)43/h4-6,9-10,19-20,30-32,44-45H,7-8,11-18,21-24H2,1-3H3,(H2,41,59)(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,60)(H4,42,43,46)/t30-,31-,32-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 852.99 g/mol, XLogP of -3.00, 27 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[[2-[[2-[[4-oxo-6-[2-(4-oxopent-2-en-2-ylamino)ethylamino]hept-5-enoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10396135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).