(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide

C130H158N24O21 — CID 161254791

IUPAC(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)CCOCCCCOCC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O.NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)CCOCCCCOC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O.NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)COCCCCOCC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O
InChIInChI=1S/C44H54N8O7.2C43H52N8O7/c45-44(46)47-24-12-21-35-40(54)51-37(41(55)48-34-20-11-18-31-15-7-8-19-33(31)34)23-28-59-26-10-9-25-58-27-22-36(49-39(53)32-16-5-2-6-17-32)42(56)52-38(43(57)50-35)29-30-13-3-1-4-14-30;44-43(45)46-23-12-21-34-39(53)51-37(42(56)47-33-20-11-18-30-15-7-8-19-32(30)33)28-58-25-10-9-24-57-26-22-35(48-38(52)31-16-5-2-6-17-31)40(54)50-36(41(55)49-34)27-29-13-3-1-4-14-29;44-43(45)46-23-12-21-34-39(53)49-35(40(54)47-33-20-11-18-30-15-7-8-19-32(30)33)22-26-57-24-9-10-25-58-28-37(51-38(52)31-16-5-2-6-17-31)42(56)50-36(41(55)48-34)27-29-13-3-1-4-14-29/h1-8,11,13-20,35-38H,9-10,12,21-29H2,(H,48,55)(H,49,53)(H,50,57)(H,51,54)(H,52,56)(H4,45,46,47);1-8,11,13-20,34-37H,9-10,12,21-28H2,(H,47,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)(H4,44,45,46);1-8,11,13-20,34-37H,9-10,12,21-28H2,(H,47,54)(H,48,55)(H,49,53)(H,50,56)(H,51,52)(H4,44,45,46)/t35-,36-,37-,38+;2*34-,35-,36+,37-/m000/s1
InChIKeyVBTJYVNPUOIWAJ-HVSKSFPWSA-N
MW2392.84 g/mol
LogP8.02
Rot. Bonds30

About (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide

(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide (PubChem CID 161254791) has the molecular formula C130H158N24O21 and a molecular weight of 2392.84 g/mol. Its IUPAC name is (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide
PubChem CID161254791
Molecular FormulaC130H158N24O21
Molecular Weight2392.84 g/mol
Exact Mass2391.20
IUPAC Name(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)CCOCCCCOCC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O.NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)CCOCCCCOC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O.NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)COCCCCOCC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O
InChIInChI=1S/C44H54N8O7.2C43H52N8O7/c45-44(46)47-24-12-21-35-40(54)51-37(41(55)48-34-20-11-18-31-15-7-8-19-33(31)34)23-28-59-26-10-9-25-58-27-22-36(49-39(53)32-16-5-2-6-17-32)42(56)52-38(43(57)50-35)29-30-13-3-1-4-14-30;44-43(45)46-23-12-21-34-39(53)51-37(42(56)47-33-20-11-18-30-15-7-8-19-32(30)33)28-58-25-10-9-24-57-26-22-35(48-38(52)31-16-5-2-6-17-31)40(54)50-36(41(55)49-34)27-29-13-3-1-4-14-29;44-43(45)46-23-12-21-34-39(53)49-35(40(54)47-33-20-11-18-30-15-7-8-19-32(30)33)22-26-57-24-9-10-25-58-28-37(51-38(52)31-16-5-2-6-17-31)42(56)50-36(41(55)48-34)27-29-13-3-1-4-14-29/h1-8,11,13-20,35-38H,9-10,12,21-29H2,(H,48,55)(H,49,53)(H,50,57)(H,51,54)(H,52,56)(H4,45,46,47);1-8,11,13-20,34-37H,9-10,12,21-28H2,(H,47,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)(H4,44,45,46);1-8,11,13-20,34-37H,9-10,12,21-28H2,(H,47,54)(H,48,55)(H,49,53)(H,50,56)(H,51,52)(H4,44,45,46)/t35-,36-,37-,38+;2*34-,35-,36+,37-/m000/s1
InChIKeyVBTJYVNPUOIWAJ-HVSKSFPWSA-N
XLogP8.02
TPSA685.08 Ų
H-Bond Donors21
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002392.84
LogP ≤ 58.02
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1024

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 (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide?
The IUPAC name of (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide (CID 161254791) is (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide.
What is the SMILES notation for (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide?
The canonical SMILES for (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide is NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)CCOCCCCOCC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O.NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)CCOCCCCOC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O.NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2)COCCCCOCC[C@@H](C(=O)Nc2cccc3ccccc23)NC1=O.
What is the InChIKey of (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide?
The InChIKey is VBTJYVNPUOIWAJ-HVSKSFPWSA-N. The full InChI is InChI=1S/C44H54N8O7.2C43H52N8O7/c45-44(46)47-24-12-21-35-40(54)51-37(41(55)48-34-20-11-18-31-15-7-8-19-33(31)34)23-28-59-26-10-9-25-58-27-22-36(49-39(53)32-16-5-2-6-17-32)42(56)52-38(43(57)50-35)29-30-13-3-1-4-14-30;44-43(45)46-23-12-21-34-39(53)51-37(42(56)47-33-20-11-18-30-15-7-8-19-32(30)33)28-58-25-10-9-24-57-26-22-35(48-38(52)31-16-5-2-6-17-31)40(54)50-36(41(55)49-34)27-29-13-3-1-4-14-29;44-43(45)46-23-12-21-34-39(53)49-35(40(54)47-33-20-11-18-30-15-7-8-19-32(30)33)22-26-57-24-9-10-25-58-28-37(51-38(52)31-16-5-2-6-17-31)42(56)50-36(41(55)48-34)27-29-13-3-1-4-14-29/h1-8,11,13-20,35-38H,9-10,12,21-29H2,(H,48,55)(H,49,53)(H,50,57)(H,51,54)(H,52,56)(H4,45,46,47);1-8,11,13-20,34-37H,9-10,12,21-28H2,(H,47,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)(H4,44,45,46);1-8,11,13-20,34-37H,9-10,12,21-28H2,(H,47,54)(H,48,55)(H,49,53)(H,50,56)(H,51,52)(H4,44,45,46)/t35-,36-,37-,38+;2*34-,35-,36+,37-/m000/s1.
What are the key properties of (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide?
(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide has a molecular weight of 2392.84 g/mol, XLogP of 8.02, 30 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,16-dioxa-5,8,11-triazacycloicosane-4-carboxamide;(3S,6S,9R,12S)-12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclononadecane-3-carboxamide;(4S,7S,10R,13S)-13-benzamido-10-benzyl-7-[3-(diaminomethylideneamino)propyl]-N-naphthalen-1-yl-6,9,12-trioxo-1,15-dioxa-5,8,11-triazacyclononadecane-4-carboxamide is sourced from PubChem (CID 161254791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).