(1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate

C35H43N7O4 — CID 129044425

IUPAC(1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(CN=[N+]=[N-])OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H43N7O4/c1-35(2,24-40-42-36)46-34(45)41-30(19-11-12-20-37-33(44)31-21-27-17-9-10-18-28(27)22-38-31)32(43)39-23-29(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-10,13-18,29-31,38H,11-12,19-24H2,1-2H3,(H,37,44)(H,39,43)(H,41,45)/t30-,31-/m0/s1
InChIKeyFWXXLJGGTGVWAN-CONSDPRKSA-N
MW625.77 g/mol
LogP5.12
Rot. Bonds15

About (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate

(1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (PubChem CID 129044425) has the molecular formula C35H43N7O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Name(1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
PubChem CID129044425
Molecular FormulaC35H43N7O4
Molecular Weight625.77 g/mol
Exact Mass625.34
IUPAC Name(1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(CN=[N+]=[N-])OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H43N7O4/c1-35(2,24-40-42-36)46-34(45)41-30(19-11-12-20-37-33(44)31-21-27-17-9-10-18-28(27)22-38-31)32(43)39-23-29(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-10,13-18,29-31,38H,11-12,19-24H2,1-2H3,(H,37,44)(H,39,43)(H,41,45)/t30-,31-/m0/s1
InChIKeyFWXXLJGGTGVWAN-CONSDPRKSA-N
XLogP5.12
TPSA157.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The IUPAC name of (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate (CID 129044425) is (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The canonical SMILES for (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is CC(C)(CN=[N+]=[N-])OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
The InChIKey is FWXXLJGGTGVWAN-CONSDPRKSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-35(2,24-40-42-36)46-34(45)41-30(19-11-12-20-37-33(44)31-21-27-17-9-10-18-28(27)22-38-31)32(43)39-23-29(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-10,13-18,29-31,38H,11-12,19-24H2,1-2H3,(H,37,44)(H,39,43)(H,41,45)/t30-,31-/m0/s1.
What are the key properties of (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate?
(1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate has a molecular weight of 625.77 g/mol, XLogP of 5.12, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-2-methylpropan-2-yl) N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 129044425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).