(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide

C26H40N8O6 — CID 146257226

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 146257226) has the molecular formula C26H40N8O6 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 146257226
• Molecular Formula: C26H40N8O6
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.31
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C26H40N8O6/c27-10-2-1-5-18(24(37)32-17(23(28)36)6-3-11-31-26(29)30)33-25(38)19-7-4-12-34(19)22(35)14-16-8-9-20-21(13-16)40-15-39-20/h8-9,13,17-19H,1-7,10-12,14-15,27H2,(H2,28,36)(H,32,37)(H,33,38)(H4,29,30,31)/t17-,18-,19-/m0/s1
• InChIKey: FHCOURVJGPZRSR-FHWLQOOXSA-N
• XLogP: -1.41
• TPSA: 230.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 146257226) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is FHCOURVJGPZRSR-FHWLQOOXSA-N. The full InChI is InChI=1S/C26H40N8O6/c27-10-2-1-5-18(24(37)32-17(23(28)36)6-3-11-31-26(29)30)33-25(38)19-7-4-12-34(19)22(35)14-16-8-9-20-21(13-16)40-15-39-20/h8-9,13,17-19H,1-7,10-12,14-15,27H2,(H2,28,36)(H,32,37)(H,33,38)(H4,29,30,31)/t17-,18-,19-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 560.66 g/mol, XLogP of -1.41, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).