methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 159223505) has the molecular formula C53H68N6O10 and a molecular weight of 949.16 g/mol. Its IUPAC name is methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[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)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
PubChem CID	159223505
Molecular Formula	C53H68N6O10
Molecular Weight	949.16 g/mol
Exact Mass	948.50
IUPAC Name	methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILES	CCCOc1ccc2cc1-c1cc(cc(N)c1O)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C
InChI	InChI=1S/C53H68N6O10/c1-13-22-68-43-19-16-34-27-37(43)38-24-32(25-39(54)46(38)62)26-40(50(65)67-12)58-48(63)29(2)23-42(61)45(34)59(11)49(64)35(20-21-55-51(66)69-53(8,9)10)28-41(60)44-30(3)56-47(57-31(44)4)33-14-17-36(18-15-33)52(5,6)7/h14-19,24-25,27,29,35,40,45,62H,13,20-23,26,28,54H2,1-12H3,(H,55,66)(H,58,63)/t29-,35-,40+,45+/m1/s1
InChIKey	BQEQTHFQOVERBJ-DVGBSLFWSA-N
XLogP	7.91
TPSA	229.44 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	13
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.16
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[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)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 159223505) is methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[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)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[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)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCOc1ccc2cc1-c1cc(cc(N)c1O)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.

What is the InChIKey of methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is BQEQTHFQOVERBJ-DVGBSLFWSA-N. The full InChI is InChI=1S/C53H68N6O10/c1-13-22-68-43-19-16-34-27-37(43)38-24-32(25-39(54)46(38)62)26-40(50(65)67-12)58-48(63)29(2)23-42(61)45(34)59(11)49(64)35(20-21-55-51(66)69-53(8,9)10)28-41(60)44-30(3)56-47(57-31(44)4)33-14-17-36(18-15-33)52(5,6)7/h14-19,24-25,27,29,35,40,45,62H,13,20-23,26,28,54H2,1-12H3,(H,55,66)(H,58,63)/t29-,35-,40+,45+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

Where does this data come from?

All data for methyl (8S,11R,14S)-4-amino-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-3-hydroxy-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 159223505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).