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

C30H54N8O5 — CID 135382904

IUPACN-[(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
SMILESCCN/C(N)=N/CCC[C@@H]1NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CC)NC1=O
InChIInChI=1S/C30H54N8O5/c1-6-21-26(41)36-23(18-20-12-9-8-10-13-20)25(40)33-17-15-30(5,38-24(39)19(3)4)28(43)37-22(27(42)35-21)14-11-16-34-29(31)32-7-2/h19-23H,6-18H2,1-5H3,(H,33,40)(H,35,42)(H,36,41)(H,37,43)(H,38,39)(H3,31,32,34)/t21-,22-,23+,30+/m0/s1
InChIKeyRMRGJTVYVVEEDP-CXDLDTBJSA-N
MW606.81 g/mol
LogP0.58
Rot. Bonds10

About 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

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 (PubChem CID 135382904) has the molecular formula C30H54N8O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135382904
Molecular FormulaC30H54N8O5
Molecular Weight606.81 g/mol
Exact Mass606.42
IUPAC NameN-[(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
SMILESCCN/C(N)=N/CCC[C@@H]1NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CC)NC1=O
InChIInChI=1S/C30H54N8O5/c1-6-21-26(41)36-23(18-20-12-9-8-10-13-20)25(40)33-17-15-30(5,38-24(39)19(3)4)28(43)37-22(27(42)35-21)14-11-16-34-29(31)32-7-2/h19-23H,6-18H2,1-5H3,(H,33,40)(H,35,42)(H,36,41)(H,37,43)(H,38,39)(H3,31,32,34)/t21-,22-,23+,30+/m0/s1
InChIKeyRMRGJTVYVVEEDP-CXDLDTBJSA-N
XLogP0.58
TPSA195.91 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 50.58
H-Bond Donors ≤ 57
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-[[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-[(3R,6S,9S,12R)-9-(4-aminobutyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide;N-[(3R,6S,9S,12R)-9-(3-aminopropyl)-3-(cyclohexylmethyl)-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
CID 158744136
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-[(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-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
CID 162126239
N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
CID 78122287
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
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
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
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
CID 161142045
N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide
CID 71585691
N-[(3R,6S,9S,12R)-9-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
CID 135382404

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 135382904) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(N)=N/CCC[C@@H]1NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CC)NC1=O.
What is the InChIKey of 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?
The InChIKey is RMRGJTVYVVEEDP-CXDLDTBJSA-N. The full InChI is InChI=1S/C30H54N8O5/c1-6-21-26(41)36-23(18-20-12-9-8-10-13-20)25(40)33-17-15-30(5,38-24(39)19(3)4)28(43)37-22(27(42)35-21)14-11-16-34-29(31)32-7-2/h19-23H,6-18H2,1-5H3,(H,33,40)(H,35,42)(H,36,41)(H,37,43)(H,38,39)(H3,31,32,34)/t21-,22-,23+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.81 g/mol, XLogP of 0.58, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135382904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).