tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate

C57H89N9O15 — CID 89226314

About tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate

tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate (PubChem CID 89226314) has the molecular formula C57H89N9O15 and a molecular weight of 1140.39 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate
• PubChem CID: 89226314
• Molecular Formula: C57H89N9O15
• Molecular Weight: 1140.39 g/mol
• Exact Mass: 1139.65
• IUPAC Name: tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N1)C(=O)NC[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C57H89N9O15/c1-53(2,3)77-44(68)33-58-32-42(45(69)61-31-38(62-51(75)80-56(10,11)12)21-17-25-59-49(73)78-54(4,5)6)65-47(71)40-28-34-19-16-20-35(27-34)36-23-24-43(67)37(29-36)30-41(66-52(76)81-57(13,14)15)48(72)63-39(46(70)64-40)22-18-26-60-50(74)79-55(7,8)9/h16,19-20,23-24,27,29,38-42,58,67H,17-18,21-22,25-26,28,30-33H2,1-15H3,(H,59,73)(H,60,74)(H,61,69)(H,62,75)(H,63,72)(H,64,70)(H,65,71)(H,66,76)/t38-,39-,40-,41-,42-/m0/s1
• InChIKey: WXZIWHSIRQAAFB-FDXDWZSASA-N
• XLogP: 5.06
• TPSA: 328.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1140.39
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	10
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 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate (CID 89226314) is tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate is CC(C)(C)OC(=O)CNC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N1)C(=O)NC[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate?

The InChIKey is WXZIWHSIRQAAFB-FDXDWZSASA-N. The full InChI is InChI=1S/C57H89N9O15/c1-53(2,3)77-44(68)33-58-32-42(45(69)61-31-38(62-51(75)80-56(10,11)12)21-17-25-59-49(73)78-54(4,5)6)65-47(71)40-28-34-19-16-20-35(27-34)36-23-24-43(67)37(29-36)30-41(66-52(76)81-57(13,14)15)48(72)63-39(46(70)64-40)22-18-26-60-50(74)79-55(7,8)9/h16,19-20,23-24,27,29,38-42,58,67H,17-18,21-22,25-26,28,30-33H2,1-15H3,(H,59,73)(H,60,74)(H,61,69)(H,62,75)(H,63,72)(H,64,70)(H,65,71)(H,66,76)/t38-,39-,40-,41-,42-/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate?

tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate has a molecular weight of 1140.39 g/mol, XLogP of 5.06, 19 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-3-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-3-oxopropyl]amino]acetate is sourced from PubChem (CID 89226314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).