tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate

C101H125ClN16O18 — CID 159127931

About tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 159127931) has the molecular formula C101H125ClN16O18 and a molecular weight of 1886.66 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 159127931
• Molecular Formula: C101H125ClN16O18
• Molecular Weight: 1886.66 g/mol
• Exact Mass: 1884.90
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)Cl.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C5(C)CCOCC5)[nH]3)ccc2-4)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5(C)CCOCC5)[nH]3)ccc2-4)[nH]1)C(C)C
• InChI: InChI=1S/C51H64N8O8.C48H58N8O8.C2H3ClO2/c1-27(2)41(56-48(62)64-9)46(60)58-28(3)11-17-39(58)45-53-36-15-13-30-23-35-33-14-12-31(22-32(33)26-66-40(35)24-34(30)42(36)55-45)37-25-52-44(54-37)38-16-10-29(4)59(38)47(61)43(51(8)18-20-65-21-19-51)57-49(63)67-50(5,6)7;1-25(2)39(53-46(59)61-6)44(57)55-26(3)9-15-37(55)43-50-34-13-11-28-21-33-31-12-10-29(20-30(31)24-64-38(33)22-32(28)40(34)52-43)35-23-49-42(51-35)36-14-8-27(4)56(36)45(58)41(54-47(60)62-7)48(5)16-18-63-19-17-48;1-5-2(3)4/h12-15,22-25,27-29,38-39,41,43H,10-11,16-21,26H2,1-9H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);10-13,20-23,25-27,36-37,39,41H,8-9,14-19,24H2,1-7H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);1H3/t28-,29-,38-,39-,41-,43+;26-,27-,36-,37-,39-,41+;/m00./s1
• InChIKey: KGMYKOFUVLNXOO-NWRJDNMRSA-N
• XLogP: 17.54
• TPSA: 412.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.66
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate (CID 159127931) is tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate is COC(=O)Cl.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C5(C)CCOCC5)[nH]3)ccc2-4)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5(C)CCOCC5)[nH]3)ccc2-4)[nH]1)C(C)C.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is KGMYKOFUVLNXOO-NWRJDNMRSA-N. The full InChI is InChI=1S/C51H64N8O8.C48H58N8O8.C2H3ClO2/c1-27(2)41(56-48(62)64-9)46(60)58-28(3)11-17-39(58)45-53-36-15-13-30-23-35-33-14-12-31(22-32(33)26-66-40(35)24-34(30)42(36)55-45)37-25-52-44(54-37)38-16-10-29(4)59(38)47(61)43(51(8)18-20-65-21-19-51)57-49(63)67-50(5,6)7;1-25(2)39(53-46(59)61-6)44(57)55-26(3)9-15-37(55)43-50-34-13-11-28-21-33-31-12-10-29(20-30(31)24-64-38(33)22-32(28)40(34)52-43)35-23-49-42(51-35)36-14-8-27(4)56(36)45(58)41(54-47(60)62-7)48(5)16-18-63-19-17-48;1-5-2(3)4/h12-15,22-25,27-29,38-39,41,43H,10-11,16-21,26H2,1-9H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);10-13,20-23,25-27,36-37,39,41H,8-9,14-19,24H2,1-7H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);1H3/t28-,29-,38-,39-,41-,43+;26-,27-,36-,37-,39-,41+;/m00./s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1886.66 g/mol, XLogP of 17.54, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate;methyl carbonochloridate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 159127931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).