(2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide

C40H61N9O6 — CID 155783369

About (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide

(2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide (PubChem CID 155783369) has the molecular formula C40H61N9O6 and a molecular weight of 763.99 g/mol. Its IUPAC name is (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide
• PubChem CID: 155783369
• Molecular Formula: C40H61N9O6
• Molecular Weight: 763.99 g/mol
• Exact Mass: 763.47
• IUPAC Name: (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(NC(=O)CC[C@H](N)C(N)=O)CC1
• InChI: InChI=1S/C40H61N9O6/c1-26(2)23-33(48-39(54)34(25-28-13-7-4-8-14-28)47-37(52)31(43)24-27-11-5-3-6-12-27)38(53)46-32(15-9-10-20-41)40(55)49-21-18-29(19-22-49)45-35(50)17-16-30(42)36(44)51/h3-8,11-14,26,29-34H,9-10,15-25,41-43H2,1-2H3,(H2,44,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t30-,31+,32+,33+,34+/m0/s1
• InChIKey: RPSHAQKGCMYNHQ-MAPGQBHESA-N
• XLogP: 0.13
• TPSA: 257.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.99
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	8
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 (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide (CID 155783369) is (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(NC(=O)CC[C@H](N)C(N)=O)CC1.

What is the InChIKey of (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide?

The InChIKey is RPSHAQKGCMYNHQ-MAPGQBHESA-N. The full InChI is InChI=1S/C40H61N9O6/c1-26(2)23-33(48-39(54)34(25-28-13-7-4-8-14-28)47-37(52)31(43)24-27-11-5-3-6-12-27)38(53)46-32(15-9-10-20-41)40(55)49-21-18-29(19-22-49)45-35(50)17-16-30(42)36(44)51/h3-8,11-14,26,29-34H,9-10,15-25,41-43H2,1-2H3,(H2,44,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t30-,31+,32+,33+,34+/m0/s1.

What are the key properties of (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide?

(2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide has a molecular weight of 763.99 g/mol, XLogP of 0.13, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide is sourced from PubChem (CID 155783369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).