(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide

C37H50N6O7 — CID 133074315

IUPAC(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
SMILESCC(C)[C@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OC[C@H](C)NC(=O)CCCCNC1=O
InChIInChI=1S/C37H50N6O7/c1-24(2)34-37(49)38-18-7-6-14-31(44)40-25(3)23-50-30-13-5-4-12-28(30)35(47)41-29(16-17-32(45)42-34)36(48)39-21-26-10-8-11-27(20-26)22-43-19-9-15-33(43)46/h4-5,8,10-13,20,24-25,29,34H,6-7,9,14-19,21-23H2,1-3H3,(H,38,49)(H,39,48)(H,40,44)(H,41,47)(H,42,45)/t25-,29-,34+/m0/s1
InChIKeyDRAROHLPDDLJKZ-UUEDIVQHSA-N
MW690.84 g/mol
LogP2.33
Rot. Bonds6

About (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide

(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide (PubChem CID 133074315) has the molecular formula C37H50N6O7 and a molecular weight of 690.84 g/mol. Its IUPAC name is (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide.

Molecular Properties

Compound Name(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
PubChem CID133074315
Molecular FormulaC37H50N6O7
Molecular Weight690.84 g/mol
Exact Mass690.37
IUPAC Name(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
SMILESCC(C)[C@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OC[C@H](C)NC(=O)CCCCNC1=O
InChIInChI=1S/C37H50N6O7/c1-24(2)34-37(49)38-18-7-6-14-31(44)40-25(3)23-50-30-13-5-4-12-28(30)35(47)41-29(16-17-32(45)42-34)36(48)39-21-26-10-8-11-27(20-26)22-43-19-9-15-33(43)46/h4-5,8,10-13,20,24-25,29,34H,6-7,9,14-19,21-23H2,1-3H3,(H,38,49)(H,39,48)(H,40,44)(H,41,47)(H,42,45)/t25-,29-,34+/m0/s1
InChIKeyDRAROHLPDDLJKZ-UUEDIVQHSA-N
XLogP2.33
TPSA175.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.84
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide with MolForge

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Related Compounds

(8R,13S)-8-(2-methylpropyl)-7,10,15-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077204
(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133078964
(7R,12S)-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077036
(8S,13S)-8-[(1R)-1-hydroxyethyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077619
(7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078752
(7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133075903
(8S,12S)-8-(2-methylpropyl)-7,10,14-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075719
(4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076135
(11S)-5,8-dimethyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075455
(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid
CID 133077017
(8S,13S)-8-(2-methylpropyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077612
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 155992043

Frequently Asked Questions

What is the IUPAC name of (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The IUPAC name of (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide (CID 133074315) is (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide.
What is the SMILES notation for (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The canonical SMILES for (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide is CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OC[C@H](C)NC(=O)CCCCNC1=O.
What is the InChIKey of (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The InChIKey is DRAROHLPDDLJKZ-UUEDIVQHSA-N. The full InChI is InChI=1S/C37H50N6O7/c1-24(2)34-37(49)38-18-7-6-14-31(44)40-25(3)23-50-30-13-5-4-12-28(30)35(47)41-29(16-17-32(45)42-34)36(48)39-21-26-10-8-11-27(20-26)22-43-19-9-15-33(43)46/h4-5,8,10-13,20,24-25,29,34H,6-7,9,14-19,21-23H2,1-3H3,(H,38,49)(H,39,48)(H,40,44)(H,41,47)(H,42,45)/t25-,29-,34+/m0/s1.
What are the key properties of (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide has a molecular weight of 690.84 g/mol, XLogP of 2.33, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide is sourced from PubChem (CID 133074315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).