2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C37H43IN8O5 — CID 90643828

IUPAC2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C37H43IN8O5/c1-22(47)45-20-26-9-4-3-8-25(26)19-32(45)35(50)44-30(17-23-12-14-28(38)15-13-23)34(49)43-29(11-6-16-42-37(40)41)36(51)46-21-27-10-5-2-7-24(27)18-31(46)33(39)48/h2-5,7-10,12-15,29-32H,6,11,16-21H2,1H3,(H2,39,48)(H,43,49)(H,44,50)(H4,40,41,42)/t29-,30+,31?,32?/m0/s1
InChIKeyGJZHLYIBXOWJKU-BXFKGPMUSA-N
MW806.71 g/mol
LogP1.27
Rot. Bonds12

About 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643828) has the molecular formula C37H43IN8O5 and a molecular weight of 806.71 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90643828
Molecular FormulaC37H43IN8O5
Molecular Weight806.71 g/mol
Exact Mass806.24
IUPAC Name2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C37H43IN8O5/c1-22(47)45-20-26-9-4-3-8-25(26)19-32(45)35(50)44-30(17-23-12-14-28(38)15-13-23)34(49)43-29(11-6-16-42-37(40)41)36(51)46-21-27-10-5-2-7-24(27)18-31(46)33(39)48/h2-5,7-10,12-15,29-32H,6,11,16-21H2,1H3,(H2,39,48)(H,43,49)(H,44,50)(H4,40,41,42)/t29-,30+,31?,32?/m0/s1
InChIKeyGJZHLYIBXOWJKU-BXFKGPMUSA-N
XLogP1.27
TPSA206.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.71
LogP ≤ 51.27
H-Bond Donors ≤ 55
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-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643828) is 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2CC1C(N)=O.
What is the InChIKey of 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GJZHLYIBXOWJKU-BXFKGPMUSA-N. The full InChI is InChI=1S/C37H43IN8O5/c1-22(47)45-20-26-9-4-3-8-25(26)19-32(45)35(50)44-30(17-23-12-14-28(38)15-13-23)34(49)43-29(11-6-16-42-37(40)41)36(51)46-21-27-10-5-2-7-24(27)18-31(46)33(39)48/h2-5,7-10,12-15,29-32H,6,11,16-21H2,1H3,(H2,39,48)(H,43,49)(H,44,50)(H4,40,41,42)/t29-,30+,31?,32?/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 806.71 g/mol, XLogP of 1.27, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2R)-2-[(2-acetyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).