tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H46N10O8 — CID 58658480

About tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 58658480) has the molecular formula C34H46N10O8 and a molecular weight of 722.80 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 58658480
• Molecular Formula: C34H46N10O8
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.35
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CN(CC(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H46N10O8/c1-34(2,3)52-33(49)41-26(17-21-11-6-5-7-12-21)30(47)39-25(15-10-16-37-32(36)42-44(50)51)29(46)40-27(31(48)43(4)20-28(35)45)18-22-19-38-24-14-9-8-13-23(22)24/h5-9,11-14,19,25-27,38H,10,15-18,20H2,1-4H3,(H2,35,45)(H,39,47)(H,40,46)(H,41,49)(H3,36,37,42)/t25-,26+,27-/m0/s1
• InChIKey: JGRQNSDNXUODJN-VJGNERBWSA-N
• XLogP: 0.64
• TPSA: 269.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 58658480) is tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(CC(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is JGRQNSDNXUODJN-VJGNERBWSA-N. The full InChI is InChI=1S/C34H46N10O8/c1-34(2,3)52-33(49)41-26(17-21-11-6-5-7-12-21)30(47)39-25(15-10-16-37-32(36)42-44(50)51)29(46)40-27(31(48)43(4)20-28(35)45)18-22-19-38-24-14-9-8-13-23(22)24/h5-9,11-14,19,25-27,38H,10,15-18,20H2,1-4H3,(H2,35,45)(H,39,47)(H,40,46)(H,41,49)(H3,36,37,42)/t25-,26+,27-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 722.80 g/mol, XLogP of 0.64, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58658480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).