benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid

C59H78N8O14 — CID 87188112

About benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid

benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid (PubChem CID 87188112) has the molecular formula C59H78N8O14 and a molecular weight of 1123.31 g/mol. Its IUPAC name is benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid
• PubChem CID: 87188112
• Molecular Formula: C59H78N8O14
• Molecular Weight: 1123.31 g/mol
• Exact Mass: 1122.56
• IUPAC Name: benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid
• SMILES: CCN1C(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NCCC[C@@H](CC(=O)NCCN(Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C59H78N8O14/c1-8-67-47(52(72)61-27-15-21-44(63-55(75)79-37-39-19-13-10-14-20-39)35-50(70)60-29-30-66(57(77)78)36-38-17-11-9-12-18-38)34-43-32-41(24-26-49(43)69)40-23-25-48(68)42(31-40)33-46(65-56(76)81-59(5,6)7)51(71)64-45(53(67)73)22-16-28-62-54(74)80-58(2,3)4/h9-14,17-20,23-26,31-32,44-47,68-69H,8,15-16,21-22,27-30,33-37H2,1-7H3,(H,60,70)(H,61,72)(H,62,74)(H,63,75)(H,64,71)(H,65,76)(H,77,78)/t44-,45-,46-,47-/m0/s1
• InChIKey: SNBHZJYWHUIDAH-GBGBWPTHSA-N
• XLogP: 6.64
• TPSA: 303.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1123.31
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid?

The IUPAC name of benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid (CID 87188112) is benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid.

What is the SMILES notation for benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid?

The canonical SMILES for benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid is CCN1C(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NCCC[C@@H](CC(=O)NCCN(Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid?

The InChIKey is SNBHZJYWHUIDAH-GBGBWPTHSA-N. The full InChI is InChI=1S/C59H78N8O14/c1-8-67-47(52(72)61-27-15-21-44(63-55(75)79-37-39-19-13-10-14-20-39)35-50(70)60-29-30-66(57(77)78)36-38-17-11-9-12-18-38)34-43-32-41(24-26-49(43)69)40-23-25-48(68)42(31-40)33-46(65-56(76)81-59(5,6)7)51(71)64-45(53(67)73)22-16-28-62-54(74)80-58(2,3)4/h9-14,17-20,23-26,31-32,44-47,68-69H,8,15-16,21-22,27-30,33-37H2,1-7H3,(H,60,70)(H,61,72)(H,62,74)(H,63,75)(H,64,71)(H,65,76)(H,77,78)/t44-,45-,46-,47-/m0/s1.

What are the key properties of benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid?

benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid has a molecular weight of 1123.31 g/mol, XLogP of 6.64, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[[(3S)-6-[[(8S,11S,14S)-9-ethyl-5,17-dihydroxy-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(21),3,5,16,18-hexaene-8-carbonyl]amino]-3-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 87188112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).