benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate

C41H46N6O5 — CID 90663603

IUPACbenzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C41H46N6O5/c1-26-20-31(48)21-27(2)32(26)23-33(42)40(50)47-24-30-15-7-6-14-29(30)22-37(47)39(49)46-36(38-44-34-16-8-9-17-35(34)45-38)18-10-11-19-43-41(51)52-25-28-12-4-3-5-13-28/h3-9,12-17,20-21,33,36-37,48H,10-11,18-19,22-25,42H2,1-2H3,(H,43,51)(H,44,45)(H,46,49)/t33-,36-,37-/m0/s1
InChIKeyZHRKDWCBKIOLKI-WOFUPGFCSA-N
MW702.86 g/mol
LogP5.66
Rot. Bonds13

About benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate

benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate (PubChem CID 90663603) has the molecular formula C41H46N6O5 and a molecular weight of 702.86 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate
PubChem CID90663603
Molecular FormulaC41H46N6O5
Molecular Weight702.86 g/mol
Exact Mass702.35
IUPAC Namebenzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C41H46N6O5/c1-26-20-31(48)21-27(2)32(26)23-33(42)40(50)47-24-30-15-7-6-14-29(30)22-37(47)39(49)46-36(38-44-34-16-8-9-17-35(34)45-38)18-10-11-19-43-41(51)52-25-28-12-4-3-5-13-28/h3-9,12-17,20-21,33,36-37,48H,10-11,18-19,22-25,42H2,1-2H3,(H,43,51)(H,44,45)(H,46,49)/t33-,36-,37-/m0/s1
InChIKeyZHRKDWCBKIOLKI-WOFUPGFCSA-N
XLogP5.66
TPSA162.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate (CID 90663603) is benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate?
The InChIKey is ZHRKDWCBKIOLKI-WOFUPGFCSA-N. The full InChI is InChI=1S/C41H46N6O5/c1-26-20-31(48)21-27(2)32(26)23-33(42)40(50)47-24-30-15-7-6-14-29(30)22-37(47)39(49)46-36(38-44-34-16-8-9-17-35(34)45-38)18-10-11-19-43-41(51)52-25-28-12-4-3-5-13-28/h3-9,12-17,20-21,33,36-37,48H,10-11,18-19,22-25,42H2,1-2H3,(H,43,51)(H,44,45)(H,46,49)/t33-,36-,37-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate?
benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate has a molecular weight of 702.86 g/mol, XLogP of 5.66, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate is sourced from PubChem (CID 90663603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).