N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C66H96F2N10O10 — CID 174340588

About N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 174340588) has the molecular formula C66H96F2N10O10 and a molecular weight of 1227.55 g/mol. Its IUPAC name is N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 174340588
• Molecular Formula: C66H96F2N10O10
• Molecular Weight: 1227.55 g/mol
• Exact Mass: 1226.73
• IUPAC Name: N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: CCC1CC(n2c(CCNC(=O)COCC(=O)NCC(C)CC(C)CNC(=O)COCC(=O)NC3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)nnc2C(C)C)CC(C)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C66H96F2N10O10/c1-7-48-32-49(30-43(6)77(48)27-21-50(45-11-9-8-10-12-45)73-63(84)46-17-22-64(67,68)23-18-46)78-54(74-75-62(78)40(2)3)20-26-69-55(80)36-86-37-56(81)70-33-41(4)29-42(5)34-71-57(82)38-87-39-58(83)72-51-19-24-66(85)53-31-47-15-16-52(79)60-59(47)65(66,61(51)88-60)25-28-76(53)35-44-13-14-44/h8-12,15-16,40-44,46,48-51,53,61,79,85H,7,13-14,17-39H2,1-6H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)(H,73,84)/t41?,42?,43?,48?,49?,50-,51?,53+,61-,65-,66+/m0/s1
• InChIKey: OIRDIBIJAKOPJG-CESLIGBRSA-N
• XLogP: 6.32
• TPSA: 250.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.55
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 174340588) is N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CCC1CC(n2c(CCNC(=O)COCC(=O)NCC(C)CC(C)CNC(=O)COCC(=O)NC3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)nnc2C(C)C)CC(C)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is OIRDIBIJAKOPJG-CESLIGBRSA-N. The full InChI is InChI=1S/C66H96F2N10O10/c1-7-48-32-49(30-43(6)77(48)27-21-50(45-11-9-8-10-12-45)73-63(84)46-17-22-64(67,68)23-18-46)78-54(74-75-62(78)40(2)3)20-26-69-55(80)36-86-37-56(81)70-33-41(4)29-42(5)34-71-57(82)38-87-39-58(83)72-51-19-24-66(85)53-31-47-15-16-52(79)60-59(47)65(66,61(51)88-60)25-28-76(53)35-44-13-14-44/h8-12,15-16,40-44,46,48-51,53,61,79,85H,7,13-14,17-39H2,1-6H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)(H,73,84)/t41?,42?,43?,48?,49?,50-,51?,53+,61-,65-,66+/m0/s1.

What are the key properties of N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 1227.55 g/mol, XLogP of 6.32, 29 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[4-[3-[2-[[2-[2-[[5-[[2-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]-2,4-dimethylpentyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-2-ethyl-6-methylpiperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 174340588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).