(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide

C22H27ClN6O3 — CID 70559434

IUPAC(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide
SMILESCN(CC(=O)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H27ClN6O3/c1-29(13-19(30)28-21(32)17(24)8-5-11-27-22(25)26)18-10-9-15(23)12-16(18)20(31)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11,13,24H2,1H3,(H4,25,26,27)(H,28,30,32)/t17-/m0/s1
InChIKeyCUQGEVONNDDYFU-KRWDZBQOSA-N
MW458.95 g/mol
LogP1.03
Rot. Bonds10

About (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 70559434) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID70559434
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide
SMILESCN(CC(=O)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H27ClN6O3/c1-29(13-19(30)28-21(32)17(24)8-5-11-27-22(25)26)18-10-9-15(23)12-16(18)20(31)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11,13,24H2,1H3,(H4,25,26,27)(H,28,30,32)/t17-/m0/s1
InChIKeyCUQGEVONNDDYFU-KRWDZBQOSA-N
XLogP1.03
TPSA156.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 51.03
H-Bond Donors ≤ 54
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-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide
CID 3042184
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide
CID 54068731
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid
CID 90475753
2-amino-N-[2-(2-benzoyl-4-chloro-N-propan-2-ylanilino)acetyl]acetamide
CID 3057617
(2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride
CID 70563004
N-(2-benzoyl-4-chlorophenyl)-N-chloroacetamide
CID 139392236
2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride
CID 3057618
(2S)-2-amino-5-(diaminomethylideneamino)-N-(2-phenylpropan-2-yl)pentanamide
CID 139896055
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide
CID 175262539
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid
CID 25156493
2-amino-N-(benzenesulfinyl)-5-(diaminomethylideneamino)pentanamide
CID 134416273
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
CID 139764090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide (CID 70559434) is (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide is CN(CC(=O)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is CUQGEVONNDDYFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-29(13-19(30)28-21(32)17(24)8-5-11-27-22(25)26)18-10-9-15(23)12-16(18)20(31)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11,13,24H2,1H3,(H4,25,26,27)(H,28,30,32)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 458.95 g/mol, XLogP of 1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 70559434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).