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

C28H44N8O6 — CID 135382696

IUPACN-[(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
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2OC)NC1=O
InChIInChI=1S/C28H44N8O6/c1-6-18-23(38)35-21(17-10-7-8-12-20(17)42-5)25(40)31-15-13-28(4,36-22(37)16(2)3)26(41)34-19(24(39)33-18)11-9-14-32-27(29)30/h7-8,10,12,16,18-19,21H,6,9,11,13-15H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H4,29,30,32)/t18-,19-,21+,28+/m0/s1
InChIKeyIURWJGYKCLKJKZ-BGONWRGUSA-N
MW588.71 g/mol
LogP-0.66
Rot. Bonds9

About 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

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 (PubChem CID 135382696) has the molecular formula C28H44N8O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135382696
Molecular FormulaC28H44N8O6
Molecular Weight588.71 g/mol
Exact Mass588.34
IUPAC NameN-[(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
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2OC)NC1=O
InChIInChI=1S/C28H44N8O6/c1-6-18-23(38)35-21(17-10-7-8-12-20(17)42-5)25(40)31-15-13-28(4,36-22(37)16(2)3)26(41)34-19(24(39)33-18)11-9-14-32-27(29)30/h7-8,10,12,16,18-19,21H,6,9,11,13-15H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H4,29,30,32)/t18-,19-,21+,28+/m0/s1
InChIKeyIURWJGYKCLKJKZ-BGONWRGUSA-N
XLogP-0.66
TPSA219.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2OC)NC1=O.
What is the InChIKey of 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?
The InChIKey is IURWJGYKCLKJKZ-BGONWRGUSA-N. The full InChI is InChI=1S/C28H44N8O6/c1-6-18-23(38)35-21(17-10-7-8-12-20(17)42-5)25(40)31-15-13-28(4,36-22(37)16(2)3)26(41)34-19(24(39)33-18)11-9-14-32-27(29)30/h7-8,10,12,16,18-19,21H,6,9,11,13-15H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H4,29,30,32)/t18-,19-,21+,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 588.71 g/mol, XLogP of -0.66, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135382696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).