(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

C40H49F2N9O9 — CID 145149971

About (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

(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 (PubChem CID 145149971) has the molecular formula C40H49F2N9O9 and a molecular weight of 837.88 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 145149971
• Molecular Formula: C40H49F2N9O9
• Molecular Weight: 837.88 g/mol
• Exact Mass: 837.36
• IUPAC Name: (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
• SMILES: CC(O)[C@H]1C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc3nc[nH]c3c2)C(=O)N2CCC[C@H]2C(=O)N1C
• InChI: InChI=1S/C40H49F2N9O9/c1-19-11-31-39(58)60-22(4)32(38(57)50-10-6-7-30(50)37(56)49(5)33(21(3)52)35(54)45-20(2)36(55)51(31)17-19)48-34(53)29(14-23-12-24(41)15-25(42)13-23)47-40(59)46-26-8-9-27-28(16-26)44-18-43-27/h8-9,12-13,15-16,18-22,29-33,52H,6-7,10-11,14,17H2,1-5H3,(H,43,44)(H,45,54)(H,48,53)(H2,46,47,59)/t19-,20+,21?,22+,29+,30+,31+,32+,33+/m1/s1
• InChIKey: MIMWTJIJTDFJHW-VVWLEDQZSA-N
• XLogP: 0.94
• TPSA: 235.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.88
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(O)[C@H]1C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc3nc[nH]c3c2)C(=O)N2CCC[C@H]2C(=O)N1C.

What is the InChIKey of (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?

The InChIKey is MIMWTJIJTDFJHW-VVWLEDQZSA-N. The full InChI is InChI=1S/C40H49F2N9O9/c1-19-11-31-39(58)60-22(4)32(38(57)50-10-6-7-30(50)37(56)49(5)33(21(3)52)35(54)45-20(2)36(55)51(31)17-19)48-34(53)29(14-23-12-24(41)15-25(42)13-23)47-40(59)46-26-8-9-27-28(16-26)44-18-43-27/h8-9,12-13,15-16,18-22,29-33,52H,6-7,10-11,14,17H2,1-5H3,(H,43,44)(H,45,54)(H,48,53)(H2,46,47,59)/t19-,20+,21?,22+,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 837.88 g/mol, XLogP of 0.94, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 145149971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).