(1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

C35H45N5O7 — CID 90260721

IUPAC(1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
SMILESCn1c(C(=O)N2C[C@H]3CN4C(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4[C@H]3C2)cc2ccccc21
InChIInChI=1S/C35H45N5O7/c1-34(2,3)47-33(46)36-25-14-9-7-5-6-8-13-23-17-35(23,32(44)45)37-29(41)28-24-20-39(18-22(24)19-40(28)30(25)42)31(43)27-16-21-12-10-11-15-26(21)38(27)4/h8,10-13,15-16,22-25,28H,5-7,9,14,17-20H2,1-4H3,(H,36,46)(H,37,41)(H,44,45)/b13-8-/t22-,23+,24-,25+,28-,35+/m0/s1
InChIKeyMBTFJRQYCPTPES-UHSXDTPUSA-N
MW647.77 g/mol
LogP3.45
Rot. Bonds3

About (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (PubChem CID 90260721) has the molecular formula C35H45N5O7 and a molecular weight of 647.77 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
PubChem CID90260721
Molecular FormulaC35H45N5O7
Molecular Weight647.77 g/mol
Exact Mass647.33
IUPAC Name(1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
SMILESCn1c(C(=O)N2C[C@H]3CN4C(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4[C@H]3C2)cc2ccccc21
InChIInChI=1S/C35H45N5O7/c1-34(2,3)47-33(46)36-25-14-9-7-5-6-8-13-23-17-35(23,32(44)45)37-29(41)28-24-20-39(18-22(24)19-40(28)30(25)42)31(43)27-16-21-12-10-11-15-26(21)38(27)4/h8,10-13,15-16,22-25,28H,5-7,9,14,17-20H2,1-4H3,(H,36,46)(H,37,41)(H,44,45)/b13-8-/t22-,23+,24-,25+,28-,35+/m0/s1
InChIKeyMBTFJRQYCPTPES-UHSXDTPUSA-N
XLogP3.45
TPSA150.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.77
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z,18S,22R)-20-(1-methylindole-2-carbonyl)-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
CID 90260769
(1S,4R,6S,7Z,14S,18S,22R)-20-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid
CID 44631935
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(1-methylindole-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949819
(1S,4R,6S,7Z,14S,18R)-18-(2,3-dihydro-1H-indene-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70973777
(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135054
tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
CID 90260895
(1S,4R,6S,7Z,15S,19S,23R)-21-(4-methoxyquinoline-2-carbonyl)-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17,21-triazatetracyclo[15.6.0.04,6.019,23]tricos-7-ene-4-carboxylic acid
CID 160865042
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
CID 25135000
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68792214
(1S,4R,7Z,14R,18R)-18-(fluoren-9-ylideneamino)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598594

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid (CID 90260721) is (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is Cn1c(C(=O)N2C[C@H]3CN4C(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]5C[C@@]5(C(=O)O)NC(=O)[C@@H]4[C@H]3C2)cc2ccccc21.
What is the InChIKey of (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?
The InChIKey is MBTFJRQYCPTPES-UHSXDTPUSA-N. The full InChI is InChI=1S/C35H45N5O7/c1-34(2,3)47-33(46)36-25-14-9-7-5-6-8-13-23-17-35(23,32(44)45)37-29(41)28-24-20-39(18-22(24)19-40(28)30(25)42)31(43)27-16-21-12-10-11-15-26(21)38(27)4/h8,10-13,15-16,22-25,28H,5-7,9,14,17-20H2,1-4H3,(H,36,46)(H,37,41)(H,44,45)/b13-8-/t22-,23+,24-,25+,28-,35+/m0/s1.
What are the key properties of (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid has a molecular weight of 647.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14R,18S,22R)-20-(1-methylindole-2-carbonyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylic acid is sourced from PubChem (CID 90260721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).