tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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

C41H62N10O10 — CID 89225965

About tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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 89225965) has the molecular formula C41H62N10O10 and a molecular weight of 855.01 g/mol. Its IUPAC name is tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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: 89225965
• Molecular Formula: C41H62N10O10
• Molecular Weight: 855.01 g/mol
• Exact Mass: 854.47
• IUPAC Name: tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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[C@@H](CCCN=C(N)N)C(=O)NCCN)NC1=O
• InChI: InChI=1S/C41H62N10O10/c1-40(2,3)60-38(58)47-17-8-10-28-34(55)50-29(35(56)48-27(33(54)45-18-15-42)9-7-16-46-37(43)44)21-25-19-23(11-13-31(25)52)24-12-14-32(53)26(20-24)22-30(36(57)49-28)51-39(59)61-41(4,5)6/h11-14,19-20,27-30,52-53H,7-10,15-18,21-22,42H2,1-6H3,(H,45,54)(H,47,58)(H,48,56)(H,49,57)(H,50,55)(H,51,59)(H4,43,44,46)/t27-,28-,29-,30-/m0/s1
• InChIKey: UEXBYAPKWTUCIO-KRCBVYEFSA-N
• XLogP: 0.64
• TPSA: 323.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.01
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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 89225965) is tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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[C@@H](CCCN=C(N)N)C(=O)NCCN)NC1=O.

What is the InChIKey of tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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 UEXBYAPKWTUCIO-KRCBVYEFSA-N. The full InChI is InChI=1S/C41H62N10O10/c1-40(2,3)60-38(58)47-17-8-10-28-34(55)50-29(35(56)48-27(33(54)45-18-15-42)9-7-16-46-37(43)44)21-25-19-23(11-13-31(25)52)24-12-14-32(53)26(20-24)22-30(36(57)49-28)51-39(59)61-41(4,5)6/h11-14,19-20,27-30,52-53H,7-10,15-18,21-22,42H2,1-6H3,(H,45,54)(H,47,58)(H,48,56)(H,49,57)(H,50,55)(H,51,59)(H4,43,44,46)/t27-,28-,29-,30-/m0/s1.

What are the key properties of tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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 855.01 g/mol, XLogP of 0.64, 14 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(8S,11S,14S)-8-[[(2S)-1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5,17-dihydroxy-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 89225965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).