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

C42H46N6O6 — CID 45267636

IUPACbenzyl N-[(5S)-5-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C42H46N6O6/c1-26-20-31(49)21-27(2)32(26)23-33(43)41(52)48-24-30-15-7-6-14-29(30)22-37(48)40(51)47-36(38(50)39-45-34-16-8-9-17-35(34)46-39)18-10-11-19-44-42(53)54-25-28-12-4-3-5-13-28/h3-9,12-17,20-21,33,36-37,49H,10-11,18-19,22-25,43H2,1-2H3,(H,44,53)(H,45,46)(H,47,51)/t33-,36-,37-/m0/s1
InChIKeyRCRODOVSLLRLGH-WOFUPGFCSA-N
MW730.87 g/mol
LogP5.17
Rot. Bonds14

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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate (PubChem CID 45267636) has the molecular formula C42H46N6O6 and a molecular weight of 730.87 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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate
PubChem CID45267636
Molecular FormulaC42H46N6O6
Molecular Weight730.87 g/mol
Exact Mass730.35
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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C42H46N6O6/c1-26-20-31(49)21-27(2)32(26)23-33(43)41(52)48-24-30-15-7-6-14-29(30)22-37(48)40(51)47-36(38(50)39-45-34-16-8-9-17-35(34)46-39)18-10-11-19-44-42(53)54-25-28-12-4-3-5-13-28/h3-9,12-17,20-21,33,36-37,49H,10-11,18-19,22-25,43H2,1-2H3,(H,44,53)(H,45,46)(H,47,51)/t33-,36-,37-/m0/s1
InChIKeyRCRODOVSLLRLGH-WOFUPGFCSA-N
XLogP5.17
TPSA179.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate with MolForge

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Related Compounds

Ufp-502
CID 10345770
Ufp-512
CID 10918703
H-Dmt-Tic-NH-(S)CH(CH2-COOH)-Bid(N1-Me)
CID 25033949
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid
CID 25033951
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid(N1-Me)
CID 25034016
H-Dmt-Tic-NH-CH2-ImidPh
CID 44451637
(2R,3R,4S)-N-(2-((4-Methoxybenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide
CID 460238
(2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((benzyloxy)carbonyl)tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamide
CID 460241
2-Aminobenzyl-Substituted AHPPA deriv. 11
CID 5327568
H-Dmt-Aba-Gly-NH-CH2-Bid
CID 11721803
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
CID 10325392
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 10367892

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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate (CID 45267636) 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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate?
The InChIKey is RCRODOVSLLRLGH-WOFUPGFCSA-N. The full InChI is InChI=1S/C42H46N6O6/c1-26-20-31(49)21-27(2)32(26)23-33(43)41(52)48-24-30-15-7-6-14-29(30)22-37(48)40(51)47-36(38(50)39-45-34-16-8-9-17-35(34)46-39)18-10-11-19-44-42(53)54-25-28-12-4-3-5-13-28/h3-9,12-17,20-21,33,36-37,49H,10-11,18-19,22-25,43H2,1-2H3,(H,44,53)(H,45,46)(H,47,51)/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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate has a molecular weight of 730.87 g/mol, XLogP of 5.17, 14 rotatable bonds, 5 hydrogen bond donors, and 8 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]-6-(1H-benzimidazol-2-yl)-6-oxohexyl]carbamate is sourced from PubChem (CID 45267636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).