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

C45H60N6O12 — CID 131739016

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

tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate (PubChem CID 131739016) has the molecular formula C45H60N6O12 and a molecular weight of 877.00 g/mol. Its IUPAC name is tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate
• PubChem CID: 131739016
• Molecular Formula: C45H60N6O12
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.43
• IUPAC Name: tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N(CCO)CCNC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C45H60N6O12/c1-44(2,3)62-42(59)46-18-10-13-33-38(55)49-35(40(57)51(21-22-52)20-19-47-41(58)61-27-28-11-8-7-9-12-28)26-32-24-30(15-17-37(32)54)29-14-16-36(53)31(23-29)25-34(39(56)48-33)50-43(60)63-45(4,5)6/h7-9,11-12,14-17,23-24,33-35,52-54H,10,13,18-22,25-27H2,1-6H3,(H,46,59)(H,47,58)(H,48,56)(H,49,55)(H,50,60)/t33-,34-,35-/m0/s1
• InChIKey: KRSFGWIAMKTXLB-IMKBVMFZSA-N
• XLogP: 3.78
• TPSA: 254.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate (CID 131739016) is tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate.

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

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

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

The InChIKey is KRSFGWIAMKTXLB-IMKBVMFZSA-N. The full InChI is InChI=1S/C45H60N6O12/c1-44(2,3)62-42(59)46-18-10-13-33-38(55)49-35(40(57)51(21-22-52)20-19-47-41(58)61-27-28-11-8-7-9-12-28)26-32-24-30(15-17-37(32)54)29-14-16-36(53)31(23-29)25-34(39(56)48-33)50-43(60)63-45(4,5)6/h7-9,11-12,14-17,23-24,33-35,52-54H,10,13,18-22,25-27H2,1-6H3,(H,46,59)(H,47,58)(H,48,56)(H,49,55)(H,50,60)/t33-,34-,35-/m0/s1.

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

tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate has a molecular weight of 877.00 g/mol, XLogP of 3.78, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(8S,11S,14S)-5,17-dihydroxy-8-[2-hydroxyethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-11-yl]propyl]carbamate is sourced from PubChem (CID 131739016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).