tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate

C30H37N3O7 — CID 131981855

About tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate

tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate (PubChem CID 131981855) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
• PubChem CID: 131981855
• Molecular Formula: C30H37N3O7
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
• SMILES: CCC[C@H](NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H37N3O7/c1-6-12-23(27(35)38-5)31-26(34)24(32-28(36)39-19-20-13-8-7-9-14-20)17-21-18-33(29(37)40-30(2,3)4)25-16-11-10-15-22(21)25/h7-11,13-16,18,23-24H,6,12,17,19H2,1-5H3,(H,31,34)(H,32,36)/t23-,24-/m0/s1
• InChIKey: MSUVQWSFWDGNTC-ZEQRLZLVSA-N
• XLogP: 4.72
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate (CID 131981855) is tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate is CCC[C@H](NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OC.

What is the InChIKey of tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?

The InChIKey is MSUVQWSFWDGNTC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-6-12-23(27(35)38-5)31-26(34)24(32-28(36)39-19-20-13-8-7-9-14-20)17-21-18-33(29(37)40-30(2,3)4)25-16-11-10-15-22(21)25/h7-11,13-16,18,23-24H,6,12,17,19H2,1-5H3,(H,31,34)(H,32,36)/t23-,24-/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?

tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate is sourced from PubChem (CID 131981855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).