2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C36H42ClIN8O5 — CID 90643847

IUPAC2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIInChI=1S/C36H42ClIN8O5/c1-21(47)43-28(7-4-16-42-36(40)41)33(49)45-30(18-22-8-12-26(37)13-9-22)35(51)46-20-25-6-3-2-5-24(25)19-31(46)34(50)44-29(32(39)48)17-23-10-14-27(38)15-11-23/h2-3,5-6,8-15,28-31H,4,7,16-20H2,1H3,(H2,39,48)(H,43,47)(H,44,50)(H,45,49)(H4,40,41,42)/t28-,29-,30+,31?/m0/s1
InChIKeyRJGBLVZDUPPRKD-KJZFSMDESA-N
MW829.14 g/mol
LogP1.70
Rot. Bonds15

About 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643847) has the molecular formula C36H42ClIN8O5 and a molecular weight of 829.14 g/mol. Its IUPAC name is 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90643847
Molecular FormulaC36H42ClIN8O5
Molecular Weight829.14 g/mol
Exact Mass828.20
IUPAC Name2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIInChI=1S/C36H42ClIN8O5/c1-21(47)43-28(7-4-16-42-36(40)41)33(49)45-30(18-22-8-12-26(37)13-9-22)35(51)46-20-25-6-3-2-5-24(25)19-31(46)34(50)44-29(32(39)48)17-23-10-14-27(38)15-11-23/h2-3,5-6,8-15,28-31H,4,7,16-20H2,1H3,(H2,39,48)(H,43,47)(H,44,50)(H,45,49)(H4,40,41,42)/t28-,29-,30+,31?/m0/s1
InChIKeyRJGBLVZDUPPRKD-KJZFSMDESA-N
XLogP1.70
TPSA215.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 51.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643847) is 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O.
What is the InChIKey of 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RJGBLVZDUPPRKD-KJZFSMDESA-N. The full InChI is InChI=1S/C36H42ClIN8O5/c1-21(47)43-28(7-4-16-42-36(40)41)33(49)45-30(18-22-8-12-26(37)13-9-22)35(51)46-20-25-6-3-2-5-24(25)19-31(46)34(50)44-29(32(39)48)17-23-10-14-27(38)15-11-23/h2-3,5-6,8-15,28-31H,4,7,16-20H2,1H3,(H2,39,48)(H,43,47)(H,44,50)(H,45,49)(H4,40,41,42)/t28-,29-,30+,31?/m0/s1.
What are the key properties of 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 829.14 g/mol, XLogP of 1.70, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).