[(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate

C34H54N4O7 — CID 70048485

IUPAC[(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate
SMILESCC(C)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1)C(=O)N[C@]1(OC(=O)[C@H](N)CCCN)CCc2ccccc21
InChIInChI=1S/C34H54N4O7/c1-22(2)26(20-30(39)29(19-23-9-4-3-5-10-23)37-33(42)44-25-15-18-43-21-25)31(40)38-34(45-32(41)28(36)13-8-17-35)16-14-24-11-6-7-12-27(24)34/h6-7,11-12,22-23,25-26,28-30,39H,3-5,8-10,13-21,35-36H2,1-2H3,(H,37,42)(H,38,40)/t25-,26+,28+,29-,30-,34-/m0/s1
InChIKeyGKPJWHRBESFOFW-GPZQDPABSA-N
MW630.83 g/mol
LogP3.39
Rot. Bonds15

About [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate

[(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate (PubChem CID 70048485) has the molecular formula C34H54N4O7 and a molecular weight of 630.83 g/mol. Its IUPAC name is [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate.

Molecular Properties

Compound Name[(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate
PubChem CID70048485
Molecular FormulaC34H54N4O7
Molecular Weight630.83 g/mol
Exact Mass630.40
IUPAC Name[(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate
SMILESCC(C)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1)C(=O)N[C@]1(OC(=O)[C@H](N)CCCN)CCc2ccccc21
InChIInChI=1S/C34H54N4O7/c1-22(2)26(20-30(39)29(19-23-9-4-3-5-10-23)37-33(42)44-25-15-18-43-21-25)31(40)38-34(45-32(41)28(36)13-8-17-35)16-14-24-11-6-7-12-27(24)34/h6-7,11-12,22-23,25-26,28-30,39H,3-5,8-10,13-21,35-36H2,1-2H3,(H,37,42)(H,38,40)/t25-,26+,28+,29-,30-,34-/m0/s1
InChIKeyGKPJWHRBESFOFW-GPZQDPABSA-N
XLogP3.39
TPSA175.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.83
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate 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 [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate?
The IUPAC name of [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate (CID 70048485) is [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate.
What is the SMILES notation for [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate?
The canonical SMILES for [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate is CC(C)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1)C(=O)N[C@]1(OC(=O)[C@H](N)CCCN)CCc2ccccc21.
What is the InChIKey of [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate?
The InChIKey is GKPJWHRBESFOFW-GPZQDPABSA-N. The full InChI is InChI=1S/C34H54N4O7/c1-22(2)26(20-30(39)29(19-23-9-4-3-5-10-23)37-33(42)44-25-15-18-43-21-25)31(40)38-34(45-32(41)28(36)13-8-17-35)16-14-24-11-6-7-12-27(24)34/h6-7,11-12,22-23,25-26,28-30,39H,3-5,8-10,13-21,35-36H2,1-2H3,(H,37,42)(H,38,40)/t25-,26+,28+,29-,30-,34-/m0/s1.
What are the key properties of [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate?
[(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate has a molecular weight of 630.83 g/mol, XLogP of 3.39, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate is sourced from PubChem (CID 70048485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).