tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate

C55H83N9O16 — CID 89222839

About tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate

tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate (PubChem CID 89222839) has the molecular formula C55H83N9O16 and a molecular weight of 1126.32 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate
• PubChem CID: 89222839
• Molecular Formula: C55H83N9O16
• Molecular Weight: 1126.32 g/mol
• Exact Mass: 1125.60
• IUPAC Name: tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H](O)CNC(=O)OC(C)(C)C)C(=O)N1)C(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C55H83N9O16/c1-52(2,3)77-48(73)57-21-13-15-36(43(68)56-22-23-58-49(74)78-53(4,5)6)60-46(71)40-16-14-24-64(40)47(72)39-28-34-26-32(18-20-42(34)67)31-17-19-41(66)33(25-31)27-37(63-51(76)80-55(10,11)12)44(69)61-38(45(70)62-39)29-35(65)30-59-50(75)79-54(7,8)9/h17-20,25-26,35-40,65-67H,13-16,21-24,27-30H2,1-12H3,(H,56,68)(H,57,73)(H,58,74)(H,59,75)(H,60,71)(H,61,69)(H,62,70)(H,63,76)/t35-,36+,37+,38+,39+,40+/m1/s1
• InChIKey: WVJVDXCBMRUDAN-YZPZITCLSA-N
• XLogP: 3.42
• TPSA: 350.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.32
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	11
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 N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate (CID 89222839) is tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H](O)CNC(=O)OC(C)(C)C)C(=O)N1)C(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate?

The InChIKey is WVJVDXCBMRUDAN-YZPZITCLSA-N. The full InChI is InChI=1S/C55H83N9O16/c1-52(2,3)77-48(73)57-21-13-15-36(43(68)56-22-23-58-49(74)78-53(4,5)6)60-46(71)40-16-14-24-64(40)47(72)39-28-34-26-32(18-20-42(34)67)31-17-19-41(66)33(25-31)27-37(63-51(76)80-55(10,11)12)44(69)61-38(45(70)62-39)29-35(65)30-59-50(75)79-54(7,8)9/h17-20,25-26,35-40,65-67H,13-16,21-24,27-30H2,1-12H3,(H,56,68)(H,57,73)(H,58,74)(H,59,75)(H,60,71)(H,61,69)(H,62,70)(H,63,76)/t35-,36+,37+,38+,39+,40+/m1/s1.

What are the key properties of tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate?

tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate has a molecular weight of 1126.32 g/mol, XLogP of 3.42, 16 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-4-[[(2S)-1-[(8S,11S,14S)-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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-hexaene-8-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 89222839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).