(2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide

C31H53N11O11 — CID 176870120

About (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide (PubChem CID 176870120) has the molecular formula C31H53N11O11 and a molecular weight of 755.83 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide
• PubChem CID: 176870120
• Molecular Formula: C31H53N11O11
• Molecular Weight: 755.83 g/mol
• Exact Mass: 755.39
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide
• SMILES: CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C31H53N11O11/c1-21(43)22(4-2-8-38-30(32)33)41-29(49)23(5-3-9-39-31(34)35)40-26(46)20-53-17-15-51-13-11-37-25(45)19-52-16-14-50-12-10-36-24(44)18-42-27(47)6-7-28(42)48/h6-7,22-23H,2-5,8-20H2,1H3,(H,36,44)(H,37,45)(H,40,46)(H,41,49)(H4,32,33,38)(H4,34,35,39)/t22-,23-/m0/s1
• InChIKey: JIKISCKTWCYPTE-GOTSBHOMSA-N
• XLogP: -5.12
• TPSA: 336.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.83
LogP ≤ 5	-5.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide (CID 176870120) is (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide is CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide?

The InChIKey is JIKISCKTWCYPTE-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H53N11O11/c1-21(43)22(4-2-8-38-30(32)33)41-29(49)23(5-3-9-39-31(34)35)40-26(46)20-53-17-15-51-13-11-37-25(45)19-52-16-14-50-12-10-36-24(44)18-42-27(47)6-7-28(42)48/h6-7,22-23H,2-5,8-20H2,1H3,(H,36,44)(H,37,45)(H,40,46)(H,41,49)(H4,32,33,38)(H4,34,35,39)/t22-,23-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide?

(2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide has a molecular weight of 755.83 g/mol, XLogP of -5.12, 30 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-[[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentanamide is sourced from PubChem (CID 176870120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).