tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate

C50H75N11O15S — CID 130413699

About tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate

tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate (PubChem CID 130413699) has the molecular formula C50H75N11O15S and a molecular weight of 1102.28 g/mol. Its IUPAC name is tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate
• PubChem CID: 130413699
• Molecular Formula: C50H75N11O15S
• Molecular Weight: 1102.28 g/mol
• Exact Mass: 1101.52
• IUPAC Name: tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate
• SMILES: CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(OCCCCCCNC(=O)OC(C)(C)C)ccc34)SC[C@H](NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1C[C@H](O)CC1C(=O)NC([C@@H](C)C(O)CO)C(=O)N2
• InChI: InChI=1S/C50H75N11O15S/c1-7-25(2)40-45(71)54-20-38(66)55-34-24-77-47-30(29-13-12-28(17-31(29)58-47)75-15-11-9-8-10-14-52-49(74)76-50(4,5)6)18-32(42(68)53-21-39(67)59-40)56-46(72)41(26(3)36(64)23-62)60-44(70)35-16-27(63)22-61(35)48(73)33(19-37(51)65)57-43(34)69/h12-13,17,25-27,32-36,40-41,58,62-64H,7-11,14-16,18-24H2,1-6H3,(H2,51,65)(H,52,74)(H,53,68)(H,54,71)(H,55,66)(H,56,72)(H,57,69)(H,59,67)(H,60,70)/t25?,26-,27+,32?,33?,34-,35?,36?,40?,41?/m0/s1
• InChIKey: LSTFWFHHGIOOHT-OCKAPDJBSA-N
• XLogP: -2.18
• TPSA: 391.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.28
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate (CID 130413699) is tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate is CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(OCCCCCCNC(=O)OC(C)(C)C)ccc34)SC[C@H](NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1C[C@H](O)CC1C(=O)NC([C@@H](C)C(O)CO)C(=O)N2.

What is the InChIKey of tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The InChIKey is LSTFWFHHGIOOHT-OCKAPDJBSA-N. The full InChI is InChI=1S/C50H75N11O15S/c1-7-25(2)40-45(71)54-20-38(66)55-34-24-77-47-30(29-13-12-28(17-31(29)58-47)75-15-11-9-8-10-14-52-49(74)76-50(4,5)6)18-32(42(68)53-21-39(67)59-40)56-46(72)41(26(3)36(64)23-62)60-44(70)35-16-27(63)22-61(35)48(73)33(19-37(51)65)57-43(34)69/h12-13,17,25-27,32-36,40-41,58,62-64H,7-11,14-16,18-24H2,1-6H3,(H2,51,65)(H,52,74)(H,53,68)(H,54,71)(H,55,66)(H,56,72)(H,57,69)(H,59,67)(H,60,70)/t25?,26-,27+,32?,33?,34-,35?,36?,40?,41?/m0/s1.

What are the key properties of tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate has a molecular weight of 1102.28 g/mol, XLogP of -2.18, 15 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[(1R,8R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-[(2R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate is sourced from PubChem (CID 130413699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).