tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate

C61H78N6O14 — CID 144964898

About tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate

tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate (PubChem CID 144964898) has the molecular formula C61H78N6O14 and a molecular weight of 1119.32 g/mol. Its IUPAC name is tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
• PubChem CID: 144964898
• Molecular Formula: C61H78N6O14
• Molecular Weight: 1119.32 g/mol
• Exact Mass: 1118.56
• IUPAC Name: tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
• SMILES: CCC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(C)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C61H78N6O14/c1-15-47(68)36(3)63-53(71)46-33-38-21-29-48(77-57(75)80-60(8,9)10)43(32-38)44-34-42(28-30-49(44)78-58(76)81-61(11,12)13)50(54(72)64-37(4)51(69)66-46)67(14)55(73)45(18-16-17-31-62-56(74)79-59(5,6)7)65-52(70)41-26-24-40(25-27-41)39-22-19-35(2)20-23-39/h19-30,32,34,36-37,45-46,50H,15-18,31,33H2,1-14H3,(H,62,74)(H,63,71)(H,64,72)(H,65,70)(H,66,69)/t36-,37-,45-,46-,50-/m0/s1
• InChIKey: DJLSTPFUQNQTCO-ULTWENHTSA-N
• XLogP: 8.98
• TPSA: 263.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.32
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?

The IUPAC name of tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate (CID 144964898) is tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate.

What is the SMILES notation for tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?

The canonical SMILES for tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate is CCC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(C)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?

The InChIKey is DJLSTPFUQNQTCO-ULTWENHTSA-N. The full InChI is InChI=1S/C61H78N6O14/c1-15-47(68)36(3)63-53(71)46-33-38-21-29-48(77-57(75)80-60(8,9)10)43(32-38)44-34-42(28-30-49(44)78-58(76)81-61(11,12)13)50(54(72)64-37(4)51(69)66-46)67(14)55(73)45(18-16-17-31-62-56(74)79-59(5,6)7)65-52(70)41-26-24-40(25-27-41)39-22-19-35(2)20-23-39/h19-30,32,34,36-37,45-46,50H,15-18,31,33H2,1-14H3,(H,62,74)(H,63,71)(H,64,72)(H,65,70)(H,66,69)/t36-,37-,45-,46-,50-/m0/s1.

What are the key properties of tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?

tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate has a molecular weight of 1119.32 g/mol, XLogP of 8.98, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate is sourced from PubChem (CID 144964898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).