(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid

C18H31N7O7 — CID 175773394

IUPAC(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C18H31N7O7/c19-10(5-6-14(27)28)15(29)23-9-13(26)25-8-2-4-12(25)16(30)24-11(17(31)32)3-1-7-22-18(20)21/h10-12H,1-9,19H2,(H,23,29)(H,24,30)(H,27,28)(H,31,32)(H4,20,21,22)/t10-,11-,12-/m0/s1
InChIKeyOACUQFVOLORABI-SRVKXCTJSA-N
MW457.49 g/mol
LogP-3.09
Rot. Bonds13

About (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 175773394) has the molecular formula C18H31N7O7 and a molecular weight of 457.49 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID175773394
Molecular FormulaC18H31N7O7
Molecular Weight457.49 g/mol
Exact Mass457.23
IUPAC Name(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C18H31N7O7/c19-10(5-6-14(27)28)15(29)23-9-13(26)25-8-2-4-12(25)16(30)24-11(17(31)32)3-1-7-22-18(20)21/h10-12H,1-9,19H2,(H,23,29)(H,24,30)(H,27,28)(H,31,32)(H4,20,21,22)/t10-,11-,12-/m0/s1
InChIKeyOACUQFVOLORABI-SRVKXCTJSA-N
XLogP-3.09
TPSA243.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 5-3.09
H-Bond Donors ≤ 57
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'}

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Related Compounds

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175773396
(4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175859449
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 10482776
(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175724182
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175927015
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711213
4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18425108
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22650375
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240803
2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18302992
6-amino-2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 22698209
acetic acid;2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 171341040

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 175773394) is (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is OACUQFVOLORABI-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H31N7O7/c19-10(5-6-14(27)28)15(29)23-9-13(26)25-8-2-4-12(25)16(30)24-11(17(31)32)3-1-7-22-18(20)21/h10-12H,1-9,19H2,(H,23,29)(H,24,30)(H,27,28)(H,31,32)(H4,20,21,22)/t10-,11-,12-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 457.49 g/mol, XLogP of -3.09, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175773394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).