[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

C70H81F2N12O13PS — CID 167395927

About [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 167395927) has the molecular formula C70H81F2N12O13PS and a molecular weight of 1399.53 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 167395927
• Molecular Formula: C70H81F2N12O13PS
• Molecular Weight: 1399.53 g/mol
• Exact Mass: 1398.55
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H]2CCCCN2C(=O)c2ccc(C#CCCCCNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CC[C@@H]4CCN(C)C[C@H](NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6[nH]5)C(=O)N43)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C70H81F2N12O13PS/c1-41(44-21-23-46(24-22-44)61-42(2)75-40-99-61)76-66(91)60-57(85)32-36-83(60)69(94)56-16-10-12-34-82(56)67(92)47-19-17-43(18-20-47)13-7-4-5-11-33-74-65(90)59(45-14-8-6-9-15-45)80-62(87)52(28-30-58(73)86)78-64(89)55-29-26-50-31-35-81(3)39-54(68(93)84(50)55)79-63(88)53-38-48-37-49(25-27-51(48)77-53)70(71,72)98(95,96)97/h6,8-9,14-15,17-25,27,37-38,40-41,50,52,54-57,59-60,77,85H,4-5,10-12,16,26,28-36,39H2,1-3H3,(H2,73,86)(H,74,90)(H,76,91)(H,78,89)(H,79,88)(H,80,87)(H2,95,96,97)/t41-,50+,52-,54-,55-,56-,57-,59-,60-/m0/s1
• InChIKey: DLLPBAZXSUOUOE-FZXLDJQUSA-N
• XLogP: 5.40
• TPSA: 359.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1399.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (CID 167395927) is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H]2CCCCN2C(=O)c2ccc(C#CCCCCNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CC[C@@H]4CCN(C)C[C@H](NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6[nH]5)C(=O)N43)c3ccccc3)cc2)cc1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is DLLPBAZXSUOUOE-FZXLDJQUSA-N. The full InChI is InChI=1S/C70H81F2N12O13PS/c1-41(44-21-23-46(24-22-44)61-42(2)75-40-99-61)76-66(91)60-57(85)32-36-83(60)69(94)56-16-10-12-34-82(56)67(92)47-19-17-43(18-20-47)13-7-4-5-11-33-74-65(90)59(45-14-8-6-9-15-45)80-62(87)52(28-30-58(73)86)78-64(89)55-29-26-50-31-35-81(3)39-54(68(93)84(50)55)79-63(88)53-38-48-37-49(25-27-51(48)77-53)70(71,72)98(95,96)97/h6,8-9,14-15,17-25,27,37-38,40-41,50,52,54-57,59-60,77,85H,4-5,10-12,16,26,28-36,39H2,1-3H3,(H2,73,86)(H,74,90)(H,76,91)(H,78,89)(H,79,88)(H,80,87)(H2,95,96,97)/t41-,50+,52-,54-,55-,56-,57-,59-,60-/m0/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1399.53 g/mol, XLogP of 5.40, 23 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[6-[4-[(2S)-2-[(2S,3S)-3-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carbonyl]phenyl]hex-5-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167395927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).