methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C63H72N8O13 — CID 170277146

About methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 170277146) has the molecular formula C63H72N8O13 and a molecular weight of 1149.31 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 170277146
• Molecular Formula: C63H72N8O13
• Molecular Weight: 1149.31 g/mol
• Exact Mass: 1148.52
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc(OCCNC(=O)OCc3ccccc3)c(OC)c(c2)-c2cc(ccc2OC)[C@H](N(C)C(=O)[C@@H](CCNC(=O)OCc2ccccc2)NC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)N[C@H](C)C(=O)N1
• InChI: InChI=1S/C63H72N8O13/c1-37-52(38(2)67-55(66-37)43-21-24-45(25-22-43)63(4,5)6)57(73)69-48(27-28-64-61(77)83-35-40-17-13-11-14-18-40)59(75)71(7)53-44-23-26-50(79-8)46(34-44)47-31-42(32-49(60(76)81-10)70-56(72)39(3)68-58(53)74)33-51(54(47)80-9)82-30-29-65-62(78)84-36-41-19-15-12-16-20-41/h11-26,31,33-34,39,48-49,53H,27-30,32,35-36H2,1-10H3,(H,64,77)(H,65,78)(H,68,74)(H,69,73)(H,70,72)/t39-,48-,49+,53+/m1/s1
• InChIKey: CDYAJRHOCVDONP-PVLZHIEESA-N
• XLogP: 7.38
• TPSA: 264.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.31
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 170277146) is methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2cc(OCCNC(=O)OCc3ccccc3)c(OC)c(c2)-c2cc(ccc2OC)[C@H](N(C)C(=O)[C@@H](CCNC(=O)OCc2ccccc2)NC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)N[C@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is CDYAJRHOCVDONP-PVLZHIEESA-N. The full InChI is InChI=1S/C63H72N8O13/c1-37-52(38(2)67-55(66-37)43-21-24-45(25-22-43)63(4,5)6)57(73)69-48(27-28-64-61(77)83-35-40-17-13-11-14-18-40)59(75)71(7)53-44-23-26-50(79-8)46(34-44)47-31-42(32-49(60(76)81-10)70-56(72)39(3)68-58(53)74)33-51(54(47)80-9)82-30-29-65-62(78)84-36-41-19-15-12-16-20-41/h11-26,31,33-34,39,48-49,53H,27-30,32,35-36H2,1-10H3,(H,64,77)(H,65,78)(H,68,74)(H,69,73)(H,70,72)/t39-,48-,49+,53+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 1149.31 g/mol, XLogP of 7.38, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-14-[[(2R)-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-4-[2-(phenylmethoxycarbonylamino)ethoxy]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 170277146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).