N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide

C29H35N7O6S — CID 169415727

IUPACN-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
SMILESCC[C@H]1NC(=O)[C@@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)CCCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C29H35N7O6S/c1-4-18-25(39)33-20(14-17-10-6-5-7-11-17)28-34-21(16-43-28)24(38)30-13-9-8-12-19(26(40)31-18)32-27(41)22-15-23(37)36(3)29(42)35(22)2/h5-7,10-11,15-16,18-20H,4,8-9,12-14H2,1-3H3,(H,30,38)(H,31,40)(H,32,41)(H,33,39)/t18-,19+,20+/m1/s1
InChIKeyDGXDNMZPXQUWLP-AABGKKOBSA-N
MW609.71 g/mol
LogP0.55
Rot. Bonds5

About N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide

N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide (PubChem CID 169415727) has the molecular formula C29H35N7O6S and a molecular weight of 609.71 g/mol. Its IUPAC name is N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
PubChem CID169415727
Molecular FormulaC29H35N7O6S
Molecular Weight609.71 g/mol
Exact Mass609.24
IUPAC NameN-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
SMILESCC[C@H]1NC(=O)[C@@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)CCCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C29H35N7O6S/c1-4-18-25(39)33-20(14-17-10-6-5-7-11-17)28-34-21(16-43-28)24(38)30-13-9-8-12-19(26(40)31-18)32-27(41)22-15-23(37)36(3)29(42)35(22)2/h5-7,10-11,15-16,18-20H,4,8-9,12-14H2,1-3H3,(H,30,38)(H,31,40)(H,32,41)(H,33,39)/t18-,19+,20+/m1/s1
InChIKeyDGXDNMZPXQUWLP-AABGKKOBSA-N
XLogP0.55
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,6-dimethyl-4-oxopyridine-2-carboxamide
CID 169411165
N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide
CID 169414752
N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-3-carboxamide
CID 169413339
methyl 5-[[(4R,11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]carbamoyl]pyrazine-2-carboxylate
CID 169419629
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 135114340
(2R)-N-[(11S,14R)-4-benzyl-2,5,12-trioxo-14-propan-2-yl-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]oxolane-2-carboxamide;formic acid
CID 171699581
(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 101004722
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-1-ethyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 135102229
(4S,18S)-14-acetyl-18-benzyl-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138386463
(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide
CID 169421485
N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide
CID 169419422
2-benzyl-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 70718250

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The IUPAC name of N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide (CID 169415727) is N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide is CC[C@H]1NC(=O)[C@@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)CCCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
The InChIKey is DGXDNMZPXQUWLP-AABGKKOBSA-N. The full InChI is InChI=1S/C29H35N7O6S/c1-4-18-25(39)33-20(14-17-10-6-5-7-11-17)28-34-21(16-43-28)24(38)30-13-9-8-12-19(26(40)31-18)32-27(41)22-15-23(37)36(3)29(42)35(22)2/h5-7,10-11,15-16,18-20H,4,8-9,12-14H2,1-3H3,(H,30,38)(H,31,40)(H,32,41)(H,33,39)/t18-,19+,20+/m1/s1.
What are the key properties of N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide?
N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide has a molecular weight of 609.71 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide is sourced from PubChem (CID 169415727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).