tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate

C33H46N4O8S2 — CID 88864688

IUPACtert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate
SMILESCC(C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIInChI=1S/C33H46N4O8S2/c1-19(2)29-26(38)16-28(40)44-21(10-8-9-13-46)15-27(39)34-23(30(41)35-24(18-47)31(42)36-29)14-20-17-37(32(43)45-33(3,4)5)25-12-7-6-11-22(20)25/h6-8,10-12,17,19,21,23-24,26,29,38,46-47H,9,13-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,42)/b10-8+/t21-,23-,24-,26+,29-/m1/s1
InChIKeyLERNXOYMEFFKOQ-LOADKKRBSA-N
MW690.89 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate (PubChem CID 88864688) has the molecular formula C33H46N4O8S2 and a molecular weight of 690.89 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate
PubChem CID88864688
Molecular FormulaC33H46N4O8S2
Molecular Weight690.89 g/mol
Exact Mass690.28
IUPAC Nametert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate
SMILESCC(C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIInChI=1S/C33H46N4O8S2/c1-19(2)29-26(38)16-28(40)44-21(10-8-9-13-46)15-27(39)34-23(30(41)35-24(18-47)31(42)36-29)14-20-17-37(32(43)45-33(3,4)5)25-12-7-6-11-22(20)25/h6-8,10-12,17,19,21,23-24,26,29,38,46-47H,9,13-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,42)/b10-8+/t21-,23-,24-,26+,29-/m1/s1
InChIKeyLERNXOYMEFFKOQ-LOADKKRBSA-N
XLogP2.95
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 52.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate (CID 88864688) is tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate is CC(C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O.
What is the InChIKey of tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate?
The InChIKey is LERNXOYMEFFKOQ-LOADKKRBSA-N. The full InChI is InChI=1S/C33H46N4O8S2/c1-19(2)29-26(38)16-28(40)44-21(10-8-9-13-46)15-27(39)34-23(30(41)35-24(18-47)31(42)36-29)14-20-17-37(32(43)45-33(3,4)5)25-12-7-6-11-22(20)25/h6-8,10-12,17,19,21,23-24,26,29,38,46-47H,9,13-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,42)/b10-8+/t21-,23-,24-,26+,29-/m1/s1.
What are the key properties of tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate has a molecular weight of 690.89 g/mol, XLogP of 2.95, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 88864688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).