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

C33H46ClN11O5 — CID 155549760

IUPAC(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C33H46ClN11O5/c1-19(46)42-24(8-4-14-40-32(36)37)29(48)43-25(9-5-15-41-33(38)39)30(49)44-26(16-20-10-12-23(34)13-11-20)31(50)45-18-22-7-3-2-6-21(22)17-27(45)28(35)47/h2-3,6-7,10-13,24-27H,4-5,8-9,14-18H2,1H3,(H2,35,47)(H,42,46)(H,43,48)(H,44,49)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,27-/m0/s1
InChIKeyQHGVNDDQKJSMFK-NFGXINMFSA-N
MW712.26 g/mol
LogP-1.10
Rot. Bonds17

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

(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 155549760) has the molecular formula C33H46ClN11O5 and a molecular weight of 712.26 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID155549760
Molecular FormulaC33H46ClN11O5
Molecular Weight712.26 g/mol
Exact Mass711.34
IUPAC Name(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C33H46ClN11O5/c1-19(46)42-24(8-4-14-40-32(36)37)29(48)43-25(9-5-15-41-33(38)39)30(49)44-26(16-20-10-12-23(34)13-11-20)31(50)45-18-22-7-3-2-6-21(22)17-27(45)28(35)47/h2-3,6-7,10-13,24-27H,4-5,8-9,14-18H2,1H3,(H2,35,47)(H,42,46)(H,43,48)(H,44,49)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,27-/m0/s1
InChIKeyQHGVNDDQKJSMFK-NFGXINMFSA-N
XLogP-1.10
TPSA279.50 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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'}

Analyze (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-[2-[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90643848
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 155542040
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 162672755
(3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10349384
(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pentanediamide
CID 155554827
(2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 155555947
(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid
CID 175797905
2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90643826
2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90643843
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10008563

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 155549760) is (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QHGVNDDQKJSMFK-NFGXINMFSA-N. The full InChI is InChI=1S/C33H46ClN11O5/c1-19(46)42-24(8-4-14-40-32(36)37)29(48)43-25(9-5-15-41-33(38)39)30(49)44-26(16-20-10-12-23(34)13-11-20)31(50)45-18-22-7-3-2-6-21(22)17-27(45)28(35)47/h2-3,6-7,10-13,24-27H,4-5,8-9,14-18H2,1H3,(H2,35,47)(H,42,46)(H,43,48)(H,44,49)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26+,27-/m0/s1.
What are the key properties of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 712.26 g/mol, XLogP of -1.10, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 155549760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).