tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate

C32H54N2O7 — CID 59849017

About tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate

tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate (PubChem CID 59849017) has the molecular formula C32H54N2O7 and a molecular weight of 578.79 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate
• PubChem CID: 59849017
• Molecular Formula: C32H54N2O7
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.39
• IUPAC Name: tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CNC(=O)C2CCCCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C32H54N2O7/c1-22(2)25(18-23-14-15-28(39-7)29(19-23)40-17-11-16-38-6)20-26(34-31(37)41-32(3,4)5)27(35)21-33-30(36)24-12-9-8-10-13-24/h14-15,19,22,24-27,35H,8-13,16-18,20-21H2,1-7H3,(H,33,36)(H,34,37)/t25-,26-,27-/m0/s1
• InChIKey: MTMMYBIFYWQAQT-QKDODKLFSA-N
• XLogP: 5.27
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate (CID 59849017) is tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CNC(=O)C2CCCCC2)C(C)C)ccc1OC.

What is the InChIKey of tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate?

The InChIKey is MTMMYBIFYWQAQT-QKDODKLFSA-N. The full InChI is InChI=1S/C32H54N2O7/c1-22(2)25(18-23-14-15-28(39-7)29(19-23)40-17-11-16-38-6)20-26(34-31(37)41-32(3,4)5)27(35)21-33-30(36)24-12-9-8-10-13-24/h14-15,19,22,24-27,35H,8-13,16-18,20-21H2,1-7H3,(H,33,36)(H,34,37)/t25-,26-,27-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate?

tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate has a molecular weight of 578.79 g/mol, XLogP of 5.27, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate is sourced from PubChem (CID 59849017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).