bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide

C112H189N25O18 — CID 159852828

IUPACbis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCNC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCN(C)C(=O)[C@@H](c2ccc(C)cc2)NC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCN(C)C(=O)[C@@H](c2ccc(C)cc2)NC1=O
InChIInChI=1S/2C32H51N7O5.C24H44N6O4.C24H43N5O4/c2*1-7-24-29(43)37-26(22-14-12-21(4)13-15-22)30(44)39(6)18-9-8-16-32(5,38-27(41)20(2)3)25(40)19-23(28(42)36-24)11-10-17-35-31(33)34;1-5-18-22(34)27-13-9-7-6-8-12-24(4,30-20(32)16(2)3)19(31)15-17(21(33)29-18)11-10-14-28-23(25)26;1-5-18-19(30)12-8-6-7-9-13-24(4,29-21(32)16(2)3)20(31)15-17(22(33)28-18)11-10-14-27-23(25)26/h2*12-15,20,23-24,26H,7-11,16-19H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)(H4,33,34,35);16-18H,5-15H2,1-4H3,(H,27,34)(H,29,33)(H,30,32)(H4,25,26,28);16-18H,5-15H2,1-4H3,(H,28,33)(H,29,32)(H4,25,26,27)/t2*23-,24+,26-,32-;2*17-,18+,24+/m1111/s1
InChIKeyNQDRWAHFAJZSHV-PMXIGKBYSA-N
MW2173.90 g/mol
LogP6.78
Rot. Bonds30

About bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide

bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide (PubChem CID 159852828) has the molecular formula C112H189N25O18 and a molecular weight of 2173.90 g/mol. Its IUPAC name is bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide.

Molecular Properties

Compound Namebis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide
PubChem CID159852828
Molecular FormulaC112H189N25O18
Molecular Weight2173.90 g/mol
Exact Mass2172.46
IUPAC Namebis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCNC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCN(C)C(=O)[C@@H](c2ccc(C)cc2)NC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCN(C)C(=O)[C@@H](c2ccc(C)cc2)NC1=O
InChIInChI=1S/2C32H51N7O5.C24H44N6O4.C24H43N5O4/c2*1-7-24-29(43)37-26(22-14-12-21(4)13-15-22)30(44)39(6)18-9-8-16-32(5,38-27(41)20(2)3)25(40)19-23(28(42)36-24)11-10-17-35-31(33)34;1-5-18-22(34)27-13-9-7-6-8-12-24(4,30-20(32)16(2)3)19(31)15-17(21(33)29-18)11-10-14-28-23(25)26;1-5-18-19(30)12-8-6-7-9-13-24(4,29-21(32)16(2)3)20(31)15-17(22(33)28-18)11-10-14-27-23(25)26/h2*12-15,20,23-24,26H,7-11,16-19H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)(H4,33,34,35);16-18H,5-15H2,1-4H3,(H,27,34)(H,29,33)(H,30,32)(H4,25,26,28);16-18H,5-15H2,1-4H3,(H,28,33)(H,29,32)(H4,25,26,27)/t2*23-,24+,26-,32-;2*17-,18+,24+/m1111/s1
InChIKeyNQDRWAHFAJZSHV-PMXIGKBYSA-N
XLogP6.78
TPSA703.67 Ų
H-Bond Donors19
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.90
LogP ≤ 56.78
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1022

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'}

Analyze bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide with MolForge

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Related Compounds

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-[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-[(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-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide
CID 161393208
N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide
CID 162140227
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-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
CID 135381601
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
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide?
The IUPAC name of bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide (CID 159852828) is bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide.
What is the SMILES notation for bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide?
The canonical SMILES for bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCNC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCN(C)C(=O)[C@@H](c2ccc(C)cc2)NC1=O.CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCN(C)C(=O)[C@@H](c2ccc(C)cc2)NC1=O.
What is the InChIKey of bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide?
The InChIKey is NQDRWAHFAJZSHV-PMXIGKBYSA-N. The full InChI is InChI=1S/2C32H51N7O5.C24H44N6O4.C24H43N5O4/c2*1-7-24-29(43)37-26(22-14-12-21(4)13-15-22)30(44)39(6)18-9-8-16-32(5,38-27(41)20(2)3)25(40)19-23(28(42)36-24)11-10-17-35-31(33)34;1-5-18-22(34)27-13-9-7-6-8-12-24(4,30-20(32)16(2)3)19(31)15-17(21(33)29-18)11-10-14-28-23(25)26;1-5-18-19(30)12-8-6-7-9-13-24(4,29-21(32)16(2)3)20(31)15-17(22(33)28-18)11-10-14-27-23(25)26/h2*12-15,20,23-24,26H,7-11,16-19H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)(H4,33,34,35);16-18H,5-15H2,1-4H3,(H,27,34)(H,29,33)(H,30,32)(H4,25,26,28);16-18H,5-15H2,1-4H3,(H,28,33)(H,29,32)(H4,25,26,27)/t2*23-,24+,26-,32-;2*17-,18+,24+/m1111/s1.
What are the key properties of bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide?
bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide has a molecular weight of 2173.90 g/mol, XLogP of 6.78, 30 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(3R,6S,9R,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-1,12-dimethyl-3-(4-methylphenyl)-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide);N-[(3R,6S,14S)-3-[3-(diaminomethylideneamino)propyl]-14-ethyl-6-methyl-2,5,13-trioxo-azacyclotetradec-6-yl]-2-methylpropanamide;N-[(3S,6R,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4-diazacyclopentadec-9-yl]-2-methylpropanamide is sourced from PubChem (CID 159852828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).