tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate

C56H72N8O16 — CID 140524852

About tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate

tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate (PubChem CID 140524852) has the molecular formula C56H72N8O16 and a molecular weight of 1113.23 g/mol. Its IUPAC name is tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate
• PubChem CID: 140524852
• Molecular Formula: C56H72N8O16
• Molecular Weight: 1113.23 g/mol
• Exact Mass: 1112.51
• IUPAC Name: tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H](O)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](C[C@@H](O)CNC(=O)OCc2ccccc2)C(=O)NCCNC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C56H72N8O16/c1-55(2,3)79-53(75)60-30-40(66)28-44-50(72)61-41(25-37-23-35(17-19-45(37)67)36-18-20-46(68)38(24-36)26-42(49(71)63-44)64-54(76)80-56(4,5)6)48(70)62-43(27-39(65)29-59-52(74)78-32-34-15-11-8-12-16-34)47(69)57-21-22-58-51(73)77-31-33-13-9-7-10-14-33/h7-20,23-24,39-44,65-68H,21-22,25-32H2,1-6H3,(H,57,69)(H,58,73)(H,59,74)(H,60,75)(H,61,72)(H,62,70)(H,63,71)(H,64,76)/t39-,40-,41+,42+,43+,44+/m1/s1
• InChIKey: FDQZPWVLNWZJKQ-CNGYLHDYSA-N
• XLogP: 3.21
• TPSA: 350.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.23
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate (CID 140524852) is tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate is CC(C)(C)OC(=O)NC[C@H](O)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](C[C@@H](O)CNC(=O)OCc2ccccc2)C(=O)NCCNC(=O)OCc2ccccc2)NC1=O.

What is the InChIKey of tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate?

The InChIKey is FDQZPWVLNWZJKQ-CNGYLHDYSA-N. The full InChI is InChI=1S/C56H72N8O16/c1-55(2,3)79-53(75)60-30-40(66)28-44-50(72)61-41(25-37-23-35(17-19-45(37)67)36-18-20-46(68)38(24-36)26-42(49(71)63-44)64-54(76)80-56(4,5)6)48(70)62-43(27-39(65)29-59-52(74)78-32-34-15-11-8-12-16-34)47(69)57-21-22-58-51(73)77-31-33-13-9-7-10-14-33/h7-20,23-24,39-44,65-68H,21-22,25-32H2,1-6H3,(H,57,69)(H,58,73)(H,59,74)(H,60,75)(H,61,72)(H,62,70)(H,63,71)(H,64,76)/t39-,40-,41+,42+,43+,44+/m1/s1.

What are the key properties of tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate?

tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate has a molecular weight of 1113.23 g/mol, XLogP of 3.21, 19 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-8-[[(2S,4R)-4-hydroxy-1-oxo-5-(phenylmethoxycarbonylamino)-1-[2-(phenylmethoxycarbonylamino)ethylamino]pentan-2-yl]carbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-14-yl]carbamate is sourced from PubChem (CID 140524852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).