2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide

C41H51F2N9O7 — CID 123394871

IUPAC2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide
SMILESCC1CC2C(=O)OC(C)C(NC(=O)C(Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4nc[nH]c4c3)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)CN2C1
InChIInChI=1S/C41H51F2N9O7/c1-22-13-34-40(57)59-24(3)35(39(56)52-12-6-8-33(52)38(55)51-11-5-4-7-32(51)37(54)46-23(2)20-50(34)19-22)49-36(53)31(16-25-14-26(42)17-27(43)15-25)48-41(58)47-28-9-10-29-30(18-28)45-21-44-29/h9-10,14-15,17-18,21-24,31-35H,4-8,11-13,16,19-20H2,1-3H3,(H,44,45)(H,46,54)(H,49,53)(H2,47,48,58)
InChIKeyIINQBOBLBKLHSP-UHFFFAOYSA-N
MW819.91 g/mol
LogP2.59
Rot. Bonds6

About 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide

2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide (PubChem CID 123394871) has the molecular formula C41H51F2N9O7 and a molecular weight of 819.91 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide
PubChem CID123394871
Molecular FormulaC41H51F2N9O7
Molecular Weight819.91 g/mol
Exact Mass819.39
IUPAC Name2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide
SMILESCC1CC2C(=O)OC(C)C(NC(=O)C(Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4nc[nH]c4c3)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)CN2C1
InChIInChI=1S/C41H51F2N9O7/c1-22-13-34-40(57)59-24(3)35(39(56)52-12-6-8-33(52)38(55)51-11-5-4-7-32(51)37(54)46-23(2)20-50(34)19-22)49-36(53)31(16-25-14-26(42)17-27(43)15-25)48-41(58)47-28-9-10-29-30(18-28)45-21-44-29/h9-10,14-15,17-18,21-24,31-35H,4-8,11-13,16,19-20H2,1-3H3,(H,44,45)(H,46,54)(H,49,53)(H2,47,48,58)
InChIKeyIINQBOBLBKLHSP-UHFFFAOYSA-N
XLogP2.59
TPSA198.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.91
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-(1-hydroxyethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
CID 145149971
(2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide
CID 137381893
(2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide
CID 137491858
3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 123682065
3-(3,5-difluorophenyl)-2-[(5-methyl-2-pyridinyl)carbamoylamino]-N-(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)propanamide
CID 123646859
(2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]propanamide
CID 137491845
(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-2-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
CID 134351296
[(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]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-5-yl] dihydrogen phosphate
CID 134351328
(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,15S,19S,22S)-21-hydroxy-10,15,19-trimethyl-2,8,12,18-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 146320816
(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
(2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 121480051
(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-2-[(1-methylindol-6-yl)carbamoylamino]propanamide
CID 134351300

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?
The IUPAC name of 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide (CID 123394871) is 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide.
What is the SMILES notation for 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?
The canonical SMILES for 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide is CC1CC2C(=O)OC(C)C(NC(=O)C(Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4nc[nH]c4c3)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)CN2C1.
What is the InChIKey of 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?
The InChIKey is IINQBOBLBKLHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F2N9O7/c1-22-13-34-40(57)59-24(3)35(39(56)52-12-6-8-33(52)38(55)51-11-5-4-7-32(51)37(54)46-23(2)20-50(34)19-22)49-36(53)31(16-25-14-26(42)17-27(43)15-25)48-41(58)47-28-9-10-29-30(18-28)45-21-44-29/h9-10,14-15,17-18,21-24,31-35H,4-8,11-13,16,19-20H2,1-3H3,(H,44,45)(H,46,54)(H,49,53)(H2,47,48,58).
What are the key properties of 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?
2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide has a molecular weight of 819.91 g/mol, XLogP of 2.59, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-(10,15,19-trimethyl-2,8,12,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide is sourced from PubChem (CID 123394871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).