(4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide

C53H82N10O6 — CID 58709641

About (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide

(4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide (PubChem CID 58709641) has the molecular formula C53H82N10O6 and a molecular weight of 955.30 g/mol. Its IUPAC name is (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide.

Molecular Properties

• Compound Name: (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide
• PubChem CID: 58709641
• Molecular Formula: C53H82N10O6
• Molecular Weight: 955.30 g/mol
• Exact Mass: 954.64
• IUPAC Name: (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide
• SMILES: CC(=O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H](CCCCN)NC(=O)CC[C@H](C)NC(=O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H](CCCCN)NC(=O)CC[C@H](C)N
• InChI: InChI=1S/C53H82N10O6/c1-36(56)18-25-50(66)60-41(12-8-10-30-54)22-28-53(69)63-44(33-40-35-58-48-17-7-5-15-46(40)48)24-29-49(65)59-37(2)19-26-51(67)61-42(13-9-11-31-55)23-27-52(68)62-43(21-20-38(3)64)32-39-34-57-47-16-6-4-14-45(39)47/h4-7,14-17,34-37,41-44,57-58H,8-13,18-33,54-56H2,1-3H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t36-,37-,41-,42-,43+,44+/m0/s1
• InChIKey: RLDOYGKUFDRTSE-UPULIONNSA-N
• XLogP: 5.75
• TPSA: 272.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.30
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide?

The IUPAC name of (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide (CID 58709641) is (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide.

What is the SMILES notation for (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide?

The canonical SMILES for (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide is CC(=O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H](CCCCN)NC(=O)CC[C@H](C)NC(=O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H](CCCCN)NC(=O)CC[C@H](C)N.

What is the InChIKey of (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide?

The InChIKey is RLDOYGKUFDRTSE-UPULIONNSA-N. The full InChI is InChI=1S/C53H82N10O6/c1-36(56)18-25-50(66)60-41(12-8-10-30-54)22-28-53(69)63-44(33-40-35-58-48-17-7-5-15-46(40)48)24-29-49(65)59-37(2)19-26-51(67)61-42(13-9-11-31-55)23-27-52(68)62-43(21-20-38(3)64)32-39-34-57-47-16-6-4-14-45(39)47/h4-7,14-17,34-37,41-44,57-58H,8-13,18-33,54-56H2,1-3H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t36-,37-,41-,42-,43+,44+/m0/s1.

What are the key properties of (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide?

(4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide has a molecular weight of 955.30 g/mol, XLogP of 5.75, 35 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-amino-N-[(2R)-5-[[(2S)-5-[[(4S)-8-amino-1-[[(2R)-1-(1H-indol-3-yl)-5-oxohexan-2-yl]amino]-1-oxooctan-4-yl]amino]-5-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-5-oxopentan-2-yl]-4-[[(4S)-4-aminopentanoyl]amino]octanamide is sourced from PubChem (CID 58709641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).