(2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C22H35N7O3 — CID 169180644

IUPAC(2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCN(C)/C(N)=N/CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C22H35N7O3/c1-28(2)22(25)26-12-6-10-16(23)21(32)29-13-7-11-18(29)20(31)27-17(19(24)30)14-15-8-4-3-5-9-15/h3-5,8-9,16-18H,6-7,10-14,23H2,1-2H3,(H2,24,30)(H2,25,26)(H,27,31)/t16-,17-,18-/m0/s1
InChIKeyRLVGSUYFFHCIEO-BZSNNMDCSA-N
MW445.57 g/mol
LogP-0.83
Rot. Bonds10

About (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 169180644) has the molecular formula C22H35N7O3 and a molecular weight of 445.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID169180644
Molecular FormulaC22H35N7O3
Molecular Weight445.57 g/mol
Exact Mass445.28
IUPAC Name(2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCN(C)/C(N)=N/CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C22H35N7O3/c1-28(2)22(25)26-12-6-10-16(23)21(32)29-13-7-11-18(29)20(31)27-17(19(24)30)14-15-8-4-3-5-9-15/h3-5,8-9,16-18H,6-7,10-14,23H2,1-2H3,(H2,24,30)(H2,25,26)(H,27,31)/t16-,17-,18-/m0/s1
InChIKeyRLVGSUYFFHCIEO-BZSNNMDCSA-N
XLogP-0.83
TPSA160.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18246087
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18246402
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22650383
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350
(2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one
CID 87216305
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4S)-1-chloro-7-(diaminomethylideneamino)-2,3-dioxoheptan-4-yl]pyrrolidine-2-carboxamide
CID 22844432
(3R)-3-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 15945894
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 16736704
1-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide
CID 73316593
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315657

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 169180644) is (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CN(C)/C(N)=N/CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RLVGSUYFFHCIEO-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H35N7O3/c1-28(2)22(25)26-12-6-10-16(23)21(32)29-13-7-11-18(29)20(31)27-17(19(24)30)14-15-8-4-3-5-9-15/h3-5,8-9,16-18H,6-7,10-14,23H2,1-2H3,(H2,24,30)(H2,25,26)(H,27,31)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of -0.83, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169180644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).