(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid

C20H34N6O6 — CID 173312527

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)C(C)C
InChIInChI=1S/C20H34N6O6/c1-11(2)17(30)14(10-16(28)29)25-18(31)15-7-5-9-26(15)19(32)13(24-12(3)27)6-4-8-23-20(21)22/h11,13-15H,4-10H2,1-3H3,(H,24,27)(H,25,31)(H,28,29)(H4,21,22,23)/t13-,14-,15-/m0/s1
InChIKeyUCODYCWAFIRYCB-KKUMJFAQSA-N
MW454.53 g/mol
LogP-1.28
Rot. Bonds12

About (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid (PubChem CID 173312527) has the molecular formula C20H34N6O6 and a molecular weight of 454.53 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid
PubChem CID173312527
Molecular FormulaC20H34N6O6
Molecular Weight454.53 g/mol
Exact Mass454.25
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)C(C)C
InChIInChI=1S/C20H34N6O6/c1-11(2)17(30)14(10-16(28)29)25-18(31)15-7-5-9-26(15)19(32)13(24-12(3)27)6-4-8-23-20(21)22/h11,13-15H,4-10H2,1-3H3,(H,24,27)(H,25,31)(H,28,29)(H4,21,22,23)/t13-,14-,15-/m0/s1
InChIKeyUCODYCWAFIRYCB-KKUMJFAQSA-N
XLogP-1.28
TPSA197.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 5-1.28
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'}

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Related Compounds

(2S)-2-[[(2S)-1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173100088
(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 67906970
2-[[1-[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18233260
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22703921
CID 137332077
CID 137332077
(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-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131726098
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18310922
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18241211
5-amino-2-[[1-[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18233261
2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22653556
2-[[1-[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18235248

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid (CID 173312527) is (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid?
The InChIKey is UCODYCWAFIRYCB-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H34N6O6/c1-11(2)17(30)14(10-16(28)29)25-18(31)15-7-5-9-26(15)19(32)13(24-12(3)27)6-4-8-23-20(21)22/h11,13-15H,4-10H2,1-3H3,(H,24,27)(H,25,31)(H,28,29)(H4,21,22,23)/t13-,14-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid has a molecular weight of 454.53 g/mol, XLogP of -1.28, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 173312527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).