tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate

C29H54N6O7 — CID 143389485

IUPACtert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)/C=C/C(NC(=O)OC(C)(C)C)C(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CCCCCN
InChIInChI=1S/C29H54N6O7/c1-20(2)16-17-22(33-27(40)42-29(6,7)8)24(37)31-19-13-11-14-21(32-26(39)41-28(3,4)5)25(38)35-34-23(36)15-10-9-12-18-30/h16-17,20-22H,9-15,18-19,30H2,1-8H3,(H,31,37)(H,32,39)(H,33,40)(H,34,36)(H,35,38)/b17-16+/t21-,22?/m1/s1
InChIKeyLTCIPNHXVHIHFZ-YJQPKKARSA-N
MW598.79 g/mol
LogP2.94
Rot. Bonds16

About tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 143389485) has the molecular formula C29H54N6O7 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID143389485
Molecular FormulaC29H54N6O7
Molecular Weight598.79 g/mol
Exact Mass598.41
IUPAC Nametert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)/C=C/C(NC(=O)OC(C)(C)C)C(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CCCCCN
InChIInChI=1S/C29H54N6O7/c1-20(2)16-17-22(33-27(40)42-29(6,7)8)24(37)31-19-13-11-14-21(32-26(39)41-28(3,4)5)25(38)35-34-23(36)15-10-9-12-18-30/h16-17,20-22H,9-15,18-19,30H2,1-8H3,(H,31,37)(H,32,39)(H,33,40)(H,34,36)(H,35,38)/b17-16+/t21-,22?/m1/s1
InChIKeyLTCIPNHXVHIHFZ-YJQPKKARSA-N
XLogP2.94
TPSA189.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate (CID 143389485) is tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate is CC(C)/C=C/C(NC(=O)OC(C)(C)C)C(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CCCCCN.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is LTCIPNHXVHIHFZ-YJQPKKARSA-N. The full InChI is InChI=1S/C29H54N6O7/c1-20(2)16-17-22(33-27(40)42-29(6,7)8)24(37)31-19-13-11-14-21(32-26(39)41-28(3,4)5)25(38)35-34-23(36)15-10-9-12-18-30/h16-17,20-22H,9-15,18-19,30H2,1-8H3,(H,31,37)(H,32,39)(H,33,40)(H,34,36)(H,35,38)/b17-16+/t21-,22?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 598.79 g/mol, XLogP of 2.94, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-6-[[(E)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoyl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 143389485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).