(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide

C40H50F2N8O8 — CID 137491852

IUPAC(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
SMILESC[C@H]1C[C@H]2C(=O)O[C@H]([C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)N4CCCC[C@H]4C(=O)N[C@H](C(=O)N2C1)C)N)NC(=O)[C@H](CC5=CC(=CC(=C5)F)F)NC(=O)NC6=CC=CC=C6)C
InChIInChI=1S/C40H50F2N8O8/c1-21-13-32-39(56)58-23(3)33(47-34(51)29(16-24-14-25(41)17-26(42)15-24)46-40(57)45-28-9-5-4-6-10-28)38(55)50-20-27(43)18-31(50)37(54)48-12-8-7-11-30(48)35(52)44-22(2)36(53)49(32)19-21/h4-6,9-10,14-15,17,21-23,27,29-33H,7-8,11-13,16,18-20,43H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22-,23-,27-,29-,30-,31-,32-,33-/m0/s1
InChIKeyRYFLMXIWTRVCNG-GPLUAOMGSA-N
MW808.90 g/mol
LogP2.10
Rot. Bonds6

About (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide

(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide (PubChem CID 137491852) has the molecular formula C40H50F2N8O8 and a molecular weight of 808.90 g/mol. Its IUPAC name is (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
PubChem CID137491852
Molecular FormulaC40H50F2N8O8
Molecular Weight808.90 g/mol
Exact Mass808.37
IUPAC Name(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
SMILESC[C@H]1C[C@H]2C(=O)O[C@H]([C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)N4CCCC[C@H]4C(=O)N[C@H](C(=O)N2C1)C)N)NC(=O)[C@H](CC5=CC(=CC(=C5)F)F)NC(=O)NC6=CC=CC=C6)C
InChIInChI=1S/C40H50F2N8O8/c1-21-13-32-39(56)58-23(3)33(47-34(51)29(16-24-14-25(41)17-26(42)15-24)46-40(57)45-28-9-5-4-6-10-28)38(55)50-20-27(43)18-31(50)37(54)48-12-8-7-11-30(48)35(52)44-22(2)36(53)49(32)19-21/h4-6,9-10,14-15,17,21-23,27,29-33H,7-8,11-13,16,18-20,43H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22-,23-,27-,29-,30-,31-,32-,33-/m0/s1
InChIKeyRYFLMXIWTRVCNG-GPLUAOMGSA-N
XLogP2.10
TPSA213.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms58
Complexity1560

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.90
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide (CID 137491852) is (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide is C[C@H]1C[C@H]2C(=O)O[C@H]([C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)N4CCCC[C@H]4C(=O)N[C@H](C(=O)N2C1)C)N)NC(=O)[C@H](CC5=CC(=CC(=C5)F)F)NC(=O)NC6=CC=CC=C6)C.
What is the InChIKey of (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide?
The InChIKey is RYFLMXIWTRVCNG-GPLUAOMGSA-N. The full InChI is InChI=1S/C40H50F2N8O8/c1-21-13-32-39(56)58-23(3)33(47-34(51)29(16-24-14-25(41)17-26(42)15-24)46-40(57)45-28-9-5-4-6-10-28)38(55)50-20-27(43)18-31(50)37(54)48-12-8-7-11-30(48)35(52)44-22(2)36(53)49(32)19-21/h4-6,9-10,14-15,17,21-23,27,29-33H,7-8,11-13,16,18-20,43H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22-,23-,27-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide?
(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide has a molecular weight of 808.90 g/mol, XLogP of 2.10, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide is sourced from PubChem (CID 137491852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).