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

C42H49N5O6 — CID 16739370

IUPACbenzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C42H49N5O6/c1-28-21-34(48)22-29(2)35(28)24-36(43)41(51)47-26-33-18-10-9-17-32(33)23-38(47)40(50)44-20-12-11-19-37(39(49)45-25-30-13-5-3-6-14-30)46-42(52)53-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-38,48H,11-12,19-20,23-27,43H2,1-2H3,(H,44,50)(H,45,49)(H,46,52)/t36-,37-,38-/m0/s1
InChIKeyXIWVPWJKWCOGFG-QXUSSCGESA-N
MW719.88 g/mol
LogP4.73
Rot. Bonds15

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

benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 16739370) has the molecular formula C42H49N5O6 and a molecular weight of 719.88 g/mol. Its IUPAC name is benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate
PubChem CID16739370
Molecular FormulaC42H49N5O6
Molecular Weight719.88 g/mol
Exact Mass719.37
IUPAC Namebenzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C42H49N5O6/c1-28-21-34(48)22-29(2)35(28)24-36(43)41(51)47-26-33-18-10-9-17-32(33)23-38(47)40(50)44-20-12-11-19-37(39(49)45-25-30-13-5-3-6-14-30)46-42(52)53-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-38,48H,11-12,19-20,23-27,43H2,1-2H3,(H,44,50)(H,45,49)(H,46,52)/t36-,37-,38-/m0/s1
InChIKeyXIWVPWJKWCOGFG-QXUSSCGESA-N
XLogP4.73
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.88
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate (CID 16739370) is benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is XIWVPWJKWCOGFG-QXUSSCGESA-N. The full InChI is InChI=1S/C42H49N5O6/c1-28-21-34(48)22-29(2)35(28)24-36(43)41(51)47-26-33-18-10-9-17-32(33)23-38(47)40(50)44-20-12-11-19-37(39(49)45-25-30-13-5-3-6-14-30)46-42(52)53-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-38,48H,11-12,19-20,23-27,43H2,1-2H3,(H,44,50)(H,45,49)(H,46,52)/t36-,37-,38-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 719.88 g/mol, XLogP of 4.73, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(benzylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 16739370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).