methyl (8S,11R,14S)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 161370818) has the molecular formula C57H73N7O14 and a molecular weight of 1080.25 g/mol. Its IUPAC name is methyl (8S,11R,14S)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
PubChem CID	161370818
Molecular Formula	C57H73N7O14
Molecular Weight	1080.25 g/mol
Exact Mass	1079.52
IUPAC Name	methyl (8S,11R,14S)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILES	COC(=O)[C@@H]1Cc2cc(c(O)c([N+](=O)[O-])c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)C[C@@H](C)C(=O)N1
InChI	InChI=1S/C57H73N7O14/c1-31-25-44(66)47(63(13)51(69)37(21-22-58-53(71)77-56(7,8)9)30-43(65)46-32(2)60-49(61-33(46)3)35-15-18-38(19-16-35)55(4,5)6)36-17-20-45(76-24-23-59-54(72)78-57(10,11)12)39(29-36)40-26-34(28-42(48(40)67)64(73)74)27-41(52(70)75-14)62-50(31)68/h15-20,26,28-29,31,37,41,47,67H,21-25,27,30H2,1-14H3,(H,58,71)(H,59,72)(H,62,68)/t31-,37-,41+,47+/m1/s1
InChIKey	BDMSLWRQOINJMR-KEXKIBKVSA-N
XLogP	8.35
TPSA	284.89 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	15
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.25
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (8S,11R,14S)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 161370818) is methyl (8S,11R,14S)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2cc(c(O)c([N+](=O)[O-])c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2C)C(=O)C[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11R,14S)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is BDMSLWRQOINJMR-KEXKIBKVSA-N. The full InChI is InChI=1S/C57H73N7O14/c1-31-25-44(66)47(63(13)51(69)37(21-22-58-53(71)77-56(7,8)9)30-43(65)46-32(2)60-49(61-33(46)3)35-15-18-38(19-16-35)55(4,5)6)36-17-20-45(76-24-23-59-54(72)78-57(10,11)12)39(29-36)40-26-34(28-42(48(40)67)64(73)74)27-41(52(70)75-14)62-50(31)68/h15-20,26,28-29,31,37,41,47,67H,21-25,27,30H2,1-14H3,(H,58,71)(H,59,72)(H,62,68)/t31-,37-,41+,47+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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)-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-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitro-10,13-dioxo-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 161370818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).