tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate

C53H72ClN11O9S — CID 139549344

IUPACtert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate
SMILES[H]/N=C/C(=N\N)c1cc(Cl)c2c(c1)CNC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c3ccccc13)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NCc1cccnc1S2
InChIInChI=1S/C53H72ClN11O9S/c1-51(2,3)72-48(69)58-22-14-13-19-39-47(68)64(10)42(27-35-31-65(50(71)74-53(7,8)9)41-21-12-11-18-36(35)41)45(67)61-30-34-25-33(40(28-55)63-56)26-37(54)43(34)75-46-32(17-15-23-57-46)29-60-38(44(66)62-39)20-16-24-59-49(70)73-52(4,5)6/h11-12,15,17-18,21,23,25-26,28,31,38-39,42,55,60H,13-14,16,19-20,22,24,27,29-30,56H2,1-10H3,(H,58,69)(H,59,70)(H,61,67)(H,62,66)/b55-28+,63-40+/t38-,39-,42-/m0/s1
InChIKeyORXLGVQTCAQHIR-VWTAEAEOSA-N
MW1074.75 g/mol
LogP7.58
Rot. Bonds13

About tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate (PubChem CID 139549344) has the molecular formula C53H72ClN11O9S and a molecular weight of 1074.75 g/mol. Its IUPAC name is tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate
PubChem CID139549344
Molecular FormulaC53H72ClN11O9S
Molecular Weight1074.75 g/mol
Exact Mass1073.49
IUPAC Nametert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate
SMILES[H]/N=C/C(=N\N)c1cc(Cl)c2c(c1)CNC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c3ccccc13)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NCc1cccnc1S2
InChIInChI=1S/C53H72ClN11O9S/c1-51(2,3)72-48(69)58-22-14-13-19-39-47(68)64(10)42(27-35-31-65(50(71)74-53(7,8)9)41-21-12-11-18-36(35)41)45(67)61-30-34-25-33(40(28-55)63-56)26-37(54)43(34)75-46-32(17-15-23-57-46)29-60-38(44(66)62-39)20-16-24-59-49(70)73-52(4,5)6/h11-12,15,17-18,21,23,25-26,28,31,38-39,42,55,60H,13-14,16,19-20,22,24,27,29-30,56H2,1-10H3,(H,58,69)(H,59,70)(H,61,67)(H,62,66)/b55-28+,63-40+/t38-,39-,42-/m0/s1
InChIKeyORXLGVQTCAQHIR-VWTAEAEOSA-N
XLogP7.58
TPSA273.55 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001074.75
LogP ≤ 57.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate
CID 146215753
(11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
CID 163429370
[(11S,14S,17S)-14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]methylurea
CID 130298357
3-[14-(4-aminobutyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]propanamide
CID 154933901
(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2H-tetrazol-5-yl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
CID 153436351
(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-22,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
CID 129098768
(11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
CID 154934084
11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
CID 139549284
14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
CID 154933962
tert-butyl 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylate
CID 139530725
3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]propanamide
CID 130319393
(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-pyridin-4-yl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
CID 129098832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate (CID 139549344) is tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate is [H]/N=C/C(=N\N)c1cc(Cl)c2c(c1)CNC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c3ccccc13)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NCc1cccnc1S2.
What is the InChIKey of tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate?
The InChIKey is ORXLGVQTCAQHIR-VWTAEAEOSA-N. The full InChI is InChI=1S/C53H72ClN11O9S/c1-51(2,3)72-48(69)58-22-14-13-19-39-47(68)64(10)42(27-35-31-65(50(71)74-53(7,8)9)41-21-12-11-18-36(35)41)45(67)61-30-34-25-33(40(28-55)63-56)26-37(54)43(34)75-46-32(17-15-23-57-46)29-60-38(44(66)62-39)20-16-24-59-49(70)73-52(4,5)6/h11-12,15,17-18,21,23,25-26,28,31,38-39,42,55,60H,13-14,16,19-20,22,24,27,29-30,56H2,1-10H3,(H,58,69)(H,59,70)(H,61,67)(H,62,66)/b55-28+,63-40+/t38-,39-,42-/m0/s1.
What are the key properties of tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate has a molecular weight of 1074.75 g/mol, XLogP of 7.58, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(11S,14S,17S)-25-chloro-23-(2-iminoethanehydrazonoyl)-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-17-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 139549344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).