(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

C33H45N7O5 — CID 175797905

IUPAC(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
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H45N7O5/c34-28(22-12-5-2-6-13-22)30(42)38-25(16-9-17-37-33(35)36)31(43)40-20-24-15-8-7-14-23(24)19-27(40)29(41)39-26(32(44)45)18-21-10-3-1-4-11-21/h1,3-4,7-8,10-11,14-15,22,25-28H,2,5-6,9,12-13,16-20,34H2,(H,38,42)(H,39,41)(H,44,45)(H4,35,36,37)/t25-,26-,27-,28-/m0/s1
InChIKeyQNYDVRRIOIBUMJ-LJWNLINESA-N
MW619.77 g/mol
LogP1.20
Rot. Bonds13

About (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

(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 (PubChem CID 175797905) has the molecular formula C33H45N7O5 and a molecular weight of 619.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175797905
Molecular FormulaC33H45N7O5
Molecular Weight619.77 g/mol
Exact Mass619.35
IUPAC Name(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
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H45N7O5/c34-28(22-12-5-2-6-13-22)30(42)38-25(16-9-17-37-33(35)36)31(43)40-20-24-15-8-7-14-23(24)19-27(40)29(41)39-26(32(44)45)18-21-10-3-1-4-11-21/h1,3-4,7-8,10-11,14-15,22,25-28H,2,5-6,9,12-13,16-20,34H2,(H,38,42)(H,39,41)(H,44,45)(H4,35,36,37)/t25-,26-,27-,28-/m0/s1
InChIKeyQNYDVRRIOIBUMJ-LJWNLINESA-N
XLogP1.20
TPSA206.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 51.20
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'}

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Related Compounds

(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
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22650383
(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
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826482
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18490500
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18245712
(3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10328459
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18255182
(2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(3S)-3-amino-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10630195
(2R)-2-[[(2R)-2-[[(3R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129365054
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is QNYDVRRIOIBUMJ-LJWNLINESA-N. The full InChI is InChI=1S/C33H45N7O5/c34-28(22-12-5-2-6-13-22)30(42)38-25(16-9-17-37-33(35)36)31(43)40-20-24-15-8-7-14-23(24)19-27(40)29(41)39-26(32(44)45)18-21-10-3-1-4-11-21/h1,3-4,7-8,10-11,14-15,22,25-28H,2,5-6,9,12-13,16-20,34H2,(H,38,42)(H,39,41)(H,44,45)(H4,35,36,37)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 619.77 g/mol, XLogP of 1.20, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175797905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).