(2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide

C21H30N6O3S — CID 15172481

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)Nc1ccc2c(S(=O)(=O)N3CCCCC3)cccc2c1
InChIInChI=1S/C21H30N6O3S/c22-18(7-5-11-25-21(23)24)20(28)26-16-9-10-17-15(14-16)6-4-8-19(17)31(29,30)27-12-2-1-3-13-27/h4,6,8-10,14,18H,1-3,5,7,11-13,22H2,(H,26,28)(H4,23,24,25)/t18-/m0/s1
InChIKeyXRTBQWQQJHQGHU-SFHVURJKSA-N
MW446.58 g/mol
LogP1.33
Rot. Bonds8

About (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide (PubChem CID 15172481) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide
PubChem CID15172481
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)Nc1ccc2c(S(=O)(=O)N3CCCCC3)cccc2c1
InChIInChI=1S/C21H30N6O3S/c22-18(7-5-11-25-21(23)24)20(28)26-16-9-10-17-15(14-16)6-4-8-19(17)31(29,30)27-12-2-1-3-13-27/h4,6,8-10,14,18H,1-3,5,7,11-13,22H2,(H,26,28)(H4,23,24,25)/t18-/m0/s1
InChIKeyXRTBQWQQJHQGHU-SFHVURJKSA-N
XLogP1.33
TPSA156.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.33
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

2-amino-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide;hydron;chloride
CID 74765110
2-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)pentanamide;hydrochloride
CID 119327459
(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262501
5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde
CID 145480328
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide
CID 58887379
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
2-amino-5-(diaminomethylideneamino)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 18473219
2-(4-bromophenyl)-2-pyrrolidin-1-yl-N-(5-sulfamoylnaphthalen-2-yl)acetamide
CID 167766211
2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
CID 119687734
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
2-amino-3-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 119263670

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide (CID 15172481) is (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide is NC(N)=NCCC[C@H](N)C(=O)Nc1ccc2c(S(=O)(=O)N3CCCCC3)cccc2c1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide?
The InChIKey is XRTBQWQQJHQGHU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N6O3S/c22-18(7-5-11-25-21(23)24)20(28)26-16-9-10-17-15(14-16)6-4-8-19(17)31(29,30)27-12-2-1-3-13-27/h4,6,8-10,14,18H,1-3,5,7,11-13,22H2,(H,26,28)(H4,23,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide has a molecular weight of 446.58 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-(5-piperidin-1-ylsulfonylnaphthalen-2-yl)pentanamide is sourced from PubChem (CID 15172481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).