tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate

C34H45N7O8S — CID 10055610

About tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 10055610) has the molecular formula C34H45N7O8S and a molecular weight of 711.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 10055610
• Molecular Formula: C34H45N7O8S
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.31
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCCSc1ccccn1
• InChI: InChI=1S/C34H45N7O8S/c1-34(2,3)49-33(44)38-27(19-25-21-35-22-39(25)28-15-14-24(40(45)46)20-29(28)41(47)48)32(43)37-26(18-23-10-5-4-6-11-23)30(42)12-9-17-50-31-13-7-8-16-36-31/h7-8,13-16,20-23,26-27,30,42H,4-6,9-12,17-19H2,1-3H3,(H,37,43)(H,38,44)/t26-,27-,30-/m0/s1
• InChIKey: QYCOZFBEJPLMMS-VWYPKUQYSA-N
• XLogP: 5.91
• TPSA: 204.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate (CID 10055610) is tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCCSc1ccccn1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is QYCOZFBEJPLMMS-VWYPKUQYSA-N. The full InChI is InChI=1S/C34H45N7O8S/c1-34(2,3)49-33(44)38-27(19-25-21-35-22-39(25)28-15-14-24(40(45)46)20-29(28)41(47)48)32(43)37-26(18-23-10-5-4-6-11-23)30(42)12-9-17-50-31-13-7-8-16-36-31/h7-8,13-16,20-23,26-27,30,42H,4-6,9-12,17-19H2,1-3H3,(H,37,43)(H,38,44)/t26-,27-,30-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 711.84 g/mol, XLogP of 5.91, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylsulfanylhexan-2-yl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10055610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).