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

C44H52N6O7 — CID 11170478

IUPACbenzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C44H52N6O7/c1-28-21-34(51)22-29(2)35(28)25-36(45)43(55)50-26-33-18-10-9-17-32(33)24-39(50)42(54)49-38(23-30-13-5-3-6-14-30)41(53)48-37(40(46)52)19-11-12-20-47-44(56)57-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-39,51H,11-12,19-20,23-27,45H2,1-2H3,(H2,46,52)(H,47,56)(H,48,53)(H,49,54)/t36-,37-,38-,39-/m0/s1
InChIKeyPEEGTDLCSQGWIL-GTKRZRNESA-N
MW776.94 g/mol
LogP3.63
Rot. Bonds17

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

benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 11170478) has the molecular formula C44H52N6O7 and a molecular weight of 776.94 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
PubChem CID11170478
Molecular FormulaC44H52N6O7
Molecular Weight776.94 g/mol
Exact Mass776.39
IUPAC Namebenzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C44H52N6O7/c1-28-21-34(51)22-29(2)35(28)25-36(45)43(55)50-26-33-18-10-9-17-32(33)24-39(50)42(54)49-38(23-30-13-5-3-6-14-30)41(53)48-37(40(46)52)19-11-12-20-47-44(56)57-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-39,51H,11-12,19-20,23-27,45H2,1-2H3,(H2,46,52)(H,47,56)(H,48,53)(H,49,54)/t36-,37-,38-,39-/m0/s1
InChIKeyPEEGTDLCSQGWIL-GTKRZRNESA-N
XLogP3.63
TPSA206.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 53.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 11170478) is benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is PEEGTDLCSQGWIL-GTKRZRNESA-N. The full InChI is InChI=1S/C44H52N6O7/c1-28-21-34(51)22-29(2)35(28)25-36(45)43(55)50-26-33-18-10-9-17-32(33)24-39(50)42(54)49-38(23-30-13-5-3-6-14-30)41(53)48-37(40(46)52)19-11-12-20-47-44(56)57-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-39,51H,11-12,19-20,23-27,45H2,1-2H3,(H2,46,52)(H,47,56)(H,48,53)(H,49,54)/t36-,37-,38-,39-/m0/s1.
What are the key properties of benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 776.94 g/mol, XLogP of 3.63, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 11170478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).