(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid

C50H72N8O9 — CID 175706417

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid (PubChem CID 175706417) has the molecular formula C50H72N8O9 and a molecular weight of 929.17 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 175706417
• Molecular Formula: C50H72N8O9
• Molecular Weight: 929.17 g/mol
• Exact Mass: 928.54
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C50H72N8O9/c1-7-33(2)42(57-44(61)38(52)27-18-20-32-53-48(66)67-49(4,5)6)46(63)54-34(3)43(60)55-39(45(62)56-40(47(64)65)28-17-19-31-51)29-30-41(59)58-50(35-21-11-8-12-22-35,36-23-13-9-14-24-36)37-25-15-10-16-26-37/h8-16,21-26,33-34,38-40,42H,7,17-20,27-32,51-52H2,1-6H3,(H,53,66)(H,54,63)(H,55,60)(H,56,62)(H,57,61)(H,58,59)(H,64,65)/t33-,34-,38-,39-,40-,42-/m0/s1
• InChIKey: BZYVYBFJIYLMKF-NTGVLKBUSA-N
• XLogP: 4.12
• TPSA: 273.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.17
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid (CID 175706417) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid?

The InChIKey is BZYVYBFJIYLMKF-NTGVLKBUSA-N. The full InChI is InChI=1S/C50H72N8O9/c1-7-33(2)42(57-44(61)38(52)27-18-20-32-53-48(66)67-49(4,5)6)46(63)54-34(3)43(60)55-39(45(62)56-40(47(64)65)28-17-19-31-51)29-30-41(59)58-50(35-21-11-8-12-22-35,36-23-13-9-14-24-36)37-25-15-10-16-26-37/h8-16,21-26,33-34,38-40,42H,7,17-20,27-32,51-52H2,1-6H3,(H,53,66)(H,54,63)(H,55,60)(H,56,62)(H,57,61)(H,58,59)(H,64,65)/t33-,34-,38-,39-,40-,42-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid has a molecular weight of 929.17 g/mol, XLogP of 4.12, 27 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 175706417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).