tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C48H63N7O11 — CID 135519015

About tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 135519015) has the molecular formula C48H63N7O11 and a molecular weight of 914.07 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 135519015
• Molecular Formula: C48H63N7O11
• Molecular Weight: 914.07 g/mol
• Exact Mass: 913.46
• IUPAC Name: tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)Oc1ccc2c3c1O[C@H]1c4[nH]c5cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C48H63N7O11/c1-43(2,3)63-39(56)51-37(52-40(57)64-44(4,5)6)49-27-16-17-28-29-23-48(60)32-21-26-15-18-31(61-38(53-41(58)65-45(7,8)9)54-42(59)66-46(10,11)12)35-33(26)47(48,19-20-55(32)24-25-13-14-25)36(62-35)34(29)50-30(28)22-27/h15-18,22,25,32,36,50,60H,13-14,19-21,23-24H2,1-12H3,(H,53,54,58,59)(H2,49,51,52,56,57)/t32-,36+,47+,48-/m1/s1
• InChIKey: BYAPOOZBQGNVOU-ZRVBHBNQSA-N
• XLogP: 8.10
• TPSA: 223.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.07
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 135519015) is tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)Oc1ccc2c3c1O[C@H]1c4[nH]c5cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is BYAPOOZBQGNVOU-ZRVBHBNQSA-N. The full InChI is InChI=1S/C48H63N7O11/c1-43(2,3)63-39(56)51-37(52-40(57)64-44(4,5)6)49-27-16-17-28-29-23-48(60)32-21-26-15-18-31(61-38(53-41(58)65-45(7,8)9)54-42(59)66-46(10,11)12)35-33(26)47(48,19-20-55(32)24-25-13-14-25)36(62-35)34(29)50-30(28)22-27/h15-18,22,25,32,36,50,60H,13-14,19-21,23-24H2,1-12H3,(H,53,54,58,59)(H2,49,51,52,56,57)/t32-,36+,47+,48-/m1/s1.

What are the key properties of tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 914.07 g/mol, XLogP of 8.10, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[[(1S,2S,13R,21R)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 135519015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).