tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C114H141ClN18O13P2 — CID 157190742

About tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157190742) has the molecular formula C114H141ClN18O13P2 and a molecular weight of 2068.90 g/mol. Its IUPAC name is tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157190742
• Molecular Formula: C114H141ClN18O13P2
• Molecular Weight: 2068.90 g/mol
• Exact Mass: 2067.01
• IUPAC Name: tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Cl)c(CC3=NC(c4ccccc4)Oc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc43)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3[C@H](c3ccccc3)Oc3cc(C4=CNC(C5CCCN5C(=O)[C@@H](NC(C)=O)C(C)C)N4)ccc3-2)[nH]1)C(C)C.CP(c1ccccc1[P@](C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C49H56ClN9O7.C49H57N9O6.C16H28P2/c1-27(2)41(56-48(62)64-5)46(60)58-20-10-14-38(58)43-51-25-36(53-43)30-17-19-34(50)32(22-30)23-35-33-18-16-31(24-40(33)66-45(55-35)29-12-8-7-9-13-29)37-26-52-44(54-37)39-15-11-21-59(39)47(61)42(28(3)4)57-49(63)65-6;1-27(2)42(52-29(5)59)46(60)56-20-10-14-38(56)45-51-26-36(54-45)32-16-18-34-40-23-33-22-31(17-19-37(33)58(40)48(64-41(34)24-32)30-12-8-7-9-13-30)35-25-50-44(53-35)39-15-11-21-57(39)47(61)43(28(3)4)55-49(62)63-6;1-15(2,3)17(7)13-11-9-10-12-14(13)18(8)16(4,5)6/h7-9,12-13,16-19,22,24-28,38-39,41-42,45H,10-11,14-15,20-21,23H2,1-6H3,(H,51,53)(H,52,54)(H,56,62)(H,57,63);7-9,12-13,16-19,22-28,38-39,42-43,45,48,51,54H,10-11,14-15,20-21H2,1-6H3,(H,50,53)(H,52,59)(H,55,62);9-12H,1-8H3/t38-,39-,41-,42-,45?;38?,39-,42-,43-,45?,48-;17-,18?/m000/s1
• InChIKey: APRAKPVZDACBNX-QCEYMWSHSA-N
• XLogP: 19.74
• TPSA: 371.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2068.90
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157190742) is tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Cl)c(CC3=NC(c4ccccc4)Oc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc43)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3[C@H](c3ccccc3)Oc3cc(C4=CNC(C5CCCN5C(=O)[C@@H](NC(C)=O)C(C)C)N4)ccc3-2)[nH]1)C(C)C.CP(c1ccccc1[P@](C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is APRAKPVZDACBNX-QCEYMWSHSA-N. The full InChI is InChI=1S/C49H56ClN9O7.C49H57N9O6.C16H28P2/c1-27(2)41(56-48(62)64-5)46(60)58-20-10-14-38(58)43-51-25-36(53-43)30-17-19-34(50)32(22-30)23-35-33-18-16-31(24-40(33)66-45(55-35)29-12-8-7-9-13-29)37-26-52-44(54-37)39-15-11-21-59(39)47(61)42(28(3)4)57-49(63)65-6;1-27(2)42(52-29(5)59)46(60)56-20-10-14-38(56)45-51-26-36(54-45)32-16-18-34-40-23-33-22-31(17-19-37(33)58(40)48(64-41(34)24-32)30-12-8-7-9-13-30)35-25-50-44(53-35)39-15-11-21-57(39)47(61)43(28(3)4)55-49(62)63-6;1-15(2,3)17(7)13-11-9-10-12-14(13)18(8)16(4,5)6/h7-9,12-13,16-19,22,24-28,38-39,41-42,45H,10-11,14-15,20-21,23H2,1-6H3,(H,51,53)(H,52,54)(H,56,62)(H,57,63);7-9,12-13,16-19,22-28,38-39,42-43,45,48,51,54H,10-11,14-15,20-21H2,1-6H3,(H,50,53)(H,52,59)(H,55,62);9-12H,1-8H3/t38-,39-,41-,42-,45?;38?,39-,42-,43-,45?,48-;17-,18?/m000/s1.

What are the key properties of tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2068.90 g/mol, XLogP of 19.74, 26 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[tert-butyl(methyl)phosphanyl]phenyl]-methylphosphane;methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-chloro-3-[[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenyl-2H-1,3-benzoxazin-4-yl]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157190742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).