tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C34H42ClN3O7 — CID 58645844

IUPACtert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CNC(=O)C[C@@]2(O)C[C@H](NC(=O)c3cc4cc(Cl)ccc4[nH]3)Cc3ccccc32)OC(C)(C)O1
InChIInChI=1S/C34H42ClN3O7/c1-32(2,3)45-30(40)16-24-15-25(44-33(4,5)43-24)19-36-29(39)18-34(42)17-23(13-20-8-6-7-9-26(20)34)37-31(41)28-14-21-12-22(35)10-11-27(21)38-28/h6-12,14,23-25,38,42H,13,15-19H2,1-5H3,(H,36,39)(H,37,41)/t23-,24-,25+,34+/m1/s1
InChIKeyPQYRRCPYERYTMP-ZCKQCUHLSA-N
MW640.18 g/mol
LogP4.90
Rot. Bonds8

About tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 58645844) has the molecular formula C34H42ClN3O7 and a molecular weight of 640.18 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID58645844
Molecular FormulaC34H42ClN3O7
Molecular Weight640.18 g/mol
Exact Mass639.27
IUPAC Nametert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CNC(=O)C[C@@]2(O)C[C@H](NC(=O)c3cc4cc(Cl)ccc4[nH]3)Cc3ccccc32)OC(C)(C)O1
InChIInChI=1S/C34H42ClN3O7/c1-32(2,3)45-30(40)16-24-15-25(44-33(4,5)43-24)19-36-29(39)18-34(42)17-23(13-20-8-6-7-9-26(20)34)37-31(41)28-14-21-12-22(35)10-11-27(21)38-28/h6-12,14,23-25,38,42H,13,15-19H2,1-5H3,(H,36,39)(H,37,41)/t23-,24-,25+,34+/m1/s1
InChIKeyPQYRRCPYERYTMP-ZCKQCUHLSA-N
XLogP4.90
TPSA138.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.18
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 58645844) is tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](CNC(=O)C[C@@]2(O)C[C@H](NC(=O)c3cc4cc(Cl)ccc4[nH]3)Cc3ccccc32)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is PQYRRCPYERYTMP-ZCKQCUHLSA-N. The full InChI is InChI=1S/C34H42ClN3O7/c1-32(2,3)45-30(40)16-24-15-25(44-33(4,5)43-24)19-36-29(39)18-34(42)17-23(13-20-8-6-7-9-26(20)34)37-31(41)28-14-21-12-22(35)10-11-27(21)38-28/h6-12,14,23-25,38,42H,13,15-19H2,1-5H3,(H,36,39)(H,37,41)/t23-,24-,25+,34+/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 640.18 g/mol, XLogP of 4.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 58645844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).