(2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide

C42H72N8O9 — CID 161235194

About (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide

(2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide (PubChem CID 161235194) has the molecular formula C42H72N8O9 and a molecular weight of 833.08 g/mol. Its IUPAC name is (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide.

Molecular Properties

• Compound Name: (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide
• PubChem CID: 161235194
• Molecular Formula: C42H72N8O9
• Molecular Weight: 833.08 g/mol
• Exact Mass: 832.54
• IUPAC Name: (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide
• SMILES: CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(C)C)C(C)C
• InChI: InChI=1S/C42H72N8O9/c1-6-35(52)34(23-30-13-8-7-9-14-30)49-41(57)32(26-51)25-37(54)39(28(2)3)50-40(56)31(15-12-18-47-42(44)45)24-36(53)33(16-10-11-17-43)48-38(55)27-59-22-21-58-20-19-46-29(4)5/h7-9,13-14,28-29,31-34,39,46,51H,6,10-12,15-27,43H2,1-5H3,(H,48,55)(H,49,57)(H,50,56)(H4,44,45,47)/t31-,32+,33+,34+,39+/m1/s1
• InChIKey: UZGSSSZGTRHISK-ZSJZCDTDSA-N
• XLogP: 0.68
• TPSA: 279.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.08
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide?

The IUPAC name of (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide (CID 161235194) is (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide.

What is the SMILES notation for (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide?

The canonical SMILES for (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide is CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(C)C)C(C)C.

What is the InChIKey of (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide?

The InChIKey is UZGSSSZGTRHISK-ZSJZCDTDSA-N. The full InChI is InChI=1S/C42H72N8O9/c1-6-35(52)34(23-30-13-8-7-9-14-30)49-41(57)32(26-51)25-37(54)39(28(2)3)50-40(56)31(15-12-18-47-42(44)45)24-36(53)33(16-10-11-17-43)48-38(55)27-59-22-21-58-20-19-46-29(4)5/h7-9,13-14,28-29,31-34,39,46,51H,6,10-12,15-27,43H2,1-5H3,(H,48,55)(H,49,57)(H,50,56)(H4,44,45,47)/t31-,32+,33+,34+,39+/m1/s1.

What are the key properties of (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide?

(2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide has a molecular weight of 833.08 g/mol, XLogP of 0.68, 34 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-9-amino-2-[3-(diaminomethylideneamino)propyl]-N-[(3S,6S)-6-(hydroxymethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]heptan-3-yl]-4-oxo-5-[[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetyl]amino]nonanamide is sourced from PubChem (CID 161235194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).