2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine

C23H41N7O5 — CID 158184298

IUPAC2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@](C)(CC(=O)C(C)C)CCNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C23H41N7O5/c1-6-15-19(33)28-14(4)18(32)26-11-9-23(5,12-17(31)13(2)3)21(35)30-16(20(34)29-15)8-7-10-27-22(24)25/h13-16H,6-12H2,1-5H3,(H,26,32)(H,28,33)(H,29,34)(H,30,35)(H4,24,25,27)/t14-,15+,16+,23+/m1/s1
InChIKeyFYYQUJVZAXUHSB-RADUAFRDSA-N
MW495.63 g/mol
LogP-0.93
Rot. Bonds8

About 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine

2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine (PubChem CID 158184298) has the molecular formula C23H41N7O5 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine
PubChem CID158184298
Molecular FormulaC23H41N7O5
Molecular Weight495.63 g/mol
Exact Mass495.32
IUPAC Name2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@](C)(CC(=O)C(C)C)CCNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C23H41N7O5/c1-6-15-19(33)28-14(4)18(32)26-11-9-23(5,12-17(31)13(2)3)21(35)30-16(20(34)29-15)8-7-10-27-22(24)25/h13-16H,6-12H2,1-5H3,(H,26,32)(H,28,33)(H,29,34)(H,30,35)(H4,24,25,27)/t14-,15+,16+,23+/m1/s1
InChIKeyFYYQUJVZAXUHSB-RADUAFRDSA-N
XLogP-0.93
TPSA197.87 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
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

N-[(3R,6S,9S,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(2-methoxyphenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
CID 135382696
N-[(3R,6S,9S,12R)-9-[3-[[amino(ethylamino)methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
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N-[(3S,6R,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacycloheptadec-9-yl]-2-methylpropanamide
CID 157409719
N-[(3R,6S,9S,12R)-9-[3-[[amino-[(2-chloroacetyl)amino]methylidene]amino]propyl]-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
CID 135382305
N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
CID 158654195
3-[(2S,5R,8R,11S,14S,17S,20S)-17-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-5,8-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11693461
N-[(2S,5R,10R,13R)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-5-(4-methoxyphenyl)-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
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2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
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N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide
CID 142475047

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine (CID 158184298) is 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine is CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@](C)(CC(=O)C(C)C)CCNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine?
The InChIKey is FYYQUJVZAXUHSB-RADUAFRDSA-N. The full InChI is InChI=1S/C23H41N7O5/c1-6-15-19(33)28-14(4)18(32)26-11-9-23(5,12-17(31)13(2)3)21(35)30-16(20(34)29-15)8-7-10-27-22(24)25/h13-16H,6-12H2,1-5H3,(H,26,32)(H,28,33)(H,29,34)(H,30,35)(H4,24,25,27)/t14-,15+,16+,23+/m1/s1.
What are the key properties of 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine?
2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine has a molecular weight of 495.63 g/mol, XLogP of -0.93, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine is sourced from PubChem (CID 158184298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).