benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C64H75N17O7 — CID 71816972

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 71816972) has the molecular formula C64H75N17O7 and a molecular weight of 1194.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 71816972
• Molecular Formula: C64H75N17O7
• Molecular Weight: 1194.42 g/mol
• Exact Mass: 1193.60
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: NC(N)=NCCC[C@H](NC(=O)CCCC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C64H75N17O7/c65-63(66)71-32-14-25-52(76-57(82)28-13-29-58(83)80-56-27-12-20-47(75-56)40-81(38-45-18-8-10-30-69-45)39-46-19-9-11-31-70-46)59(84)78-54(34-43-36-73-50-23-6-4-21-48(43)50)61(86)77-53(26-15-33-72-64(67)68)60(85)79-55(62(87)88-41-42-16-2-1-3-17-42)35-44-37-74-51-24-7-5-22-49(44)51/h1-12,16-24,27,30-31,36-37,52-55,73-74H,13-15,25-26,28-29,32-35,38-41H2,(H,76,82)(H,77,86)(H,78,84)(H,79,85)(H4,65,66,71)(H4,67,68,72)(H,75,80,83)/t52-,53-,54-,55-/m0/s1
• InChIKey: VCUIZCGQFOKITD-RWNJCICYSA-N
• XLogP: 4.42
• TPSA: 374.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.42
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	11
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'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 71816972) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is NC(N)=NCCC[C@H](NC(=O)CCCC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is VCUIZCGQFOKITD-RWNJCICYSA-N. The full InChI is InChI=1S/C64H75N17O7/c65-63(66)71-32-14-25-52(76-57(82)28-13-29-58(83)80-56-27-12-20-47(75-56)40-81(38-45-18-8-10-30-69-45)39-46-19-9-11-31-70-46)59(84)78-54(34-43-36-73-50-23-6-4-21-48(43)50)61(86)77-53(26-15-33-72-64(67)68)60(85)79-55(62(87)88-41-42-16-2-1-3-17-42)35-44-37-74-51-24-7-5-22-49(44)51/h1-12,16-24,27,30-31,36-37,52-55,73-74H,13-15,25-26,28-29,32-35,38-41H2,(H,76,82)(H,77,86)(H,78,84)(H,79,85)(H4,65,66,71)(H4,67,68,72)(H,75,80,83)/t52-,53-,54-,55-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 1194.42 g/mol, XLogP of 4.42, 33 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 71816972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).