N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide

C37H45N9O5S — CID 154813764

IUPACN-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide
SMILESCc1sc2nc1CC(=O)N[C@@H](CCCCNC(=O)COc1ccccc1)CC(=O)N[C@H](Cc1cn(Cc3cccnc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C37H45N9O5S/c1-25-31-20-34(48)40-28(9-5-6-15-39-35(49)24-51-30-10-3-2-4-11-30)19-33(47)41-32(37(50)45-16-12-27(13-17-45)36(42-31)52-25)18-29-23-46(44-43-29)22-26-8-7-14-38-21-26/h2-4,7-8,10-11,14,21,23,27-28,32H,5-6,9,12-13,15-20,22,24H2,1H3,(H,39,49)(H,40,48)(H,41,47)/t28-,32+/m0/s1
InChIKeyCYISBAIGFFDQMH-GMCHKSTQSA-N
MW727.89 g/mol
LogP2.72
Rot. Bonds12

About N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide

N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide (PubChem CID 154813764) has the molecular formula C37H45N9O5S and a molecular weight of 727.89 g/mol. Its IUPAC name is N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide
PubChem CID154813764
Molecular FormulaC37H45N9O5S
Molecular Weight727.89 g/mol
Exact Mass727.33
IUPAC NameN-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide
SMILESCc1sc2nc1CC(=O)N[C@@H](CCCCNC(=O)COc1ccccc1)CC(=O)N[C@H](Cc1cn(Cc3cccnc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C37H45N9O5S/c1-25-31-20-34(48)40-28(9-5-6-15-39-35(49)24-51-30-10-3-2-4-11-30)19-33(47)41-32(37(50)45-16-12-27(13-17-45)36(42-31)52-25)18-29-23-46(44-43-29)22-26-8-7-14-38-21-26/h2-4,7-8,10-11,14,21,23,27-28,32H,5-6,9,12-13,15-20,22,24H2,1H3,(H,39,49)(H,40,48)(H,41,47)/t28-,32+/m0/s1
InChIKeyCYISBAIGFFDQMH-GMCHKSTQSA-N
XLogP2.72
TPSA173.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.89
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide with MolForge

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Related Compounds

(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
CID 154813686
N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
(9R,12S,16S,18S)-11-benzoyl-16-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,14,20,26-pentazapentacyclo[18.2.2.12,5.19,12.014,18]hexacosa-2(26),4-diene-7,13,19-trione
CID 154813462
N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117312
4-[4-(phenoxymethyl)triazol-1-yl]-N-(pyridin-3-ylmethyl)butanamide
CID 119055250
3-benzyl-18-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116709
N-[4-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylpropanamide
CID 18425754
(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
CID 154813670
2-phenoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 90521344
(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117499
2-[4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 46037614

Frequently Asked Questions

What is the IUPAC name of N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide?
The IUPAC name of N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide (CID 154813764) is N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide is Cc1sc2nc1CC(=O)N[C@@H](CCCCNC(=O)COc1ccccc1)CC(=O)N[C@H](Cc1cn(Cc3cccnc3)nn1)C(=O)N1CCC2CC1.
What is the InChIKey of N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide?
The InChIKey is CYISBAIGFFDQMH-GMCHKSTQSA-N. The full InChI is InChI=1S/C37H45N9O5S/c1-25-31-20-34(48)40-28(9-5-6-15-39-35(49)24-51-30-10-3-2-4-11-30)19-33(47)41-32(37(50)45-16-12-27(13-17-45)36(42-31)52-25)18-29-23-46(44-43-29)22-26-8-7-14-38-21-26/h2-4,7-8,10-11,14,21,23,27-28,32H,5-6,9,12-13,15-20,22,24H2,1H3,(H,39,49)(H,40,48)(H,41,47)/t28-,32+/m0/s1.
What are the key properties of N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide?
N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide has a molecular weight of 727.89 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide is sourced from PubChem (CID 154813764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).