tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate

C38H57N9O7 — CID 10676553

About tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate

tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate (PubChem CID 10676553) has the molecular formula C38H57N9O7 and a molecular weight of 751.93 g/mol. Its IUPAC name is tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate.

Molecular Properties

• Compound Name: tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate
• PubChem CID: 10676553
• Molecular Formula: C38H57N9O7
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.44
• IUPAC Name: tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N=[N+]=[N-]
• InChI: InChI=1S/C38H57N9O7/c1-22(2)19-29(34(50)45-46-40)43-36(52)32(23(3)4)44-35(51)30-16-12-18-47(30)37(53)28(15-10-11-17-31(48)54-38(5,6)7)42-33(49)26(39)20-24-21-41-27-14-9-8-13-25(24)27/h8-9,13-14,21-23,26,28-30,32,41H,10-12,15-20,39H2,1-7H3,(H,42,49)(H,43,52)(H,44,51)/t26-,28-,29+,30+,32-/m1/s1
• InChIKey: XECPEHCNNVIQHE-JBRXYOEFSA-N
• XLogP: 3.92
• TPSA: 241.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate?

The IUPAC name of tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate (CID 10676553) is tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate.

What is the SMILES notation for tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate?

The canonical SMILES for tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate is CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N=[N+]=[N-].

What is the InChIKey of tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate?

The InChIKey is XECPEHCNNVIQHE-JBRXYOEFSA-N. The full InChI is InChI=1S/C38H57N9O7/c1-22(2)19-29(34(50)45-46-40)43-36(52)32(23(3)4)44-35(51)30-16-12-18-47(30)37(53)28(15-10-11-17-31(48)54-38(5,6)7)42-33(49)26(39)20-24-21-41-27-14-9-8-13-25(24)27/h8-9,13-14,21-23,26,28-30,32,41H,10-12,15-20,39H2,1-7H3,(H,42,49)(H,43,52)(H,44,51)/t26-,28-,29+,30+,32-/m1/s1.

What are the key properties of tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate?

tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate has a molecular weight of 751.93 g/mol, XLogP of 3.92, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-6-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(2S)-2-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-oxoheptanoate is sourced from PubChem (CID 10676553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).