(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

C25H41N5O3 — CID 58559676

IUPAC(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCC2C(CN[C@@H](CCCN=C(N)N)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)=CC=CC2C1
InChIInChI=1S/C25H41N5O3/c1-16-8-9-20-18(13-16)5-3-6-19(20)15-29-21(7-4-11-28-25(26)27)23(31)30-12-10-17(2)14-22(30)24(32)33/h3,5-6,16-18,20-22,29H,4,7-15H2,1-2H3,(H,32,33)(H4,26,27,28)/t16?,17-,18?,20?,21+,22-/m1/s1
InChIKeyLCFSZJTYOFLIJW-STQFNMNUSA-N
MW459.64 g/mol
LogP2.26
Rot. Bonds9

About (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 58559676) has the molecular formula C25H41N5O3 and a molecular weight of 459.64 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID58559676
Molecular FormulaC25H41N5O3
Molecular Weight459.64 g/mol
Exact Mass459.32
IUPAC Name(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCC2C(CN[C@@H](CCCN=C(N)N)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)=CC=CC2C1
InChIInChI=1S/C25H41N5O3/c1-16-8-9-20-18(13-16)5-3-6-19(20)15-29-21(7-4-11-28-25(26)27)23(31)30-12-10-17(2)14-22(30)24(32)33/h3,5-6,16-18,20-22,29H,4,7-15H2,1-2H3,(H,32,33)(H4,26,27,28)/t16?,17-,18?,20?,21+,22-/m1/s1
InChIKeyLCFSZJTYOFLIJW-STQFNMNUSA-N
XLogP2.26
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 70259180
(2S,4S)-1-[(2R)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 93289040
(2S,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 6321206
1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane
CID 143733545
(2S,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate
CID 139025532
1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18235401
(2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762465
(2S,4R)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762464
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
1-[2-(aminomethyl)pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 113342421
1-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19999152

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (CID 58559676) is (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is CC1CCC2C(CN[C@@H](CCCN=C(N)N)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)=CC=CC2C1.
What is the InChIKey of (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is LCFSZJTYOFLIJW-STQFNMNUSA-N. The full InChI is InChI=1S/C25H41N5O3/c1-16-8-9-20-18(13-16)5-3-6-19(20)15-29-21(7-4-11-28-25(26)27)23(31)30-12-10-17(2)14-22(30)24(32)33/h3,5-6,16-18,20-22,29H,4,7-15H2,1-2H3,(H,32,33)(H4,26,27,28)/t16?,17-,18?,20?,21+,22-/m1/s1.
What are the key properties of (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 459.64 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(6-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)methylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 58559676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).