methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C35H42N4O6 — CID 73056417

IUPACmethyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC[C@]12[C@@H]3C[C@@H]3CN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)[C@@H]1O)[C@@H]32
InChIInChI=1S/C35H42N4O6/c1-5-33-24-14-20(24)18-39-13-12-34(29(33)39)23-11-10-21(44-3)16-27(23)38(2)30(34)35(43,31(33)41)32(42)37-26(28(40)45-4)15-19-17-36-25-9-7-6-8-22(19)25/h6-11,16-17,20,24,26,29-31,36,41,43H,5,12-15,18H2,1-4H3,(H,37,42)/t20-,24-,26+,29+,30-,31-,33-,34-,35+/m1/s1
InChIKeyRJGFDAXZSUVYAM-CUPXPYIJSA-N
MW614.74 g/mol
LogP2.36
Rot. Bonds7

About methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 73056417) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID73056417
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Namemethyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC[C@]12[C@@H]3C[C@@H]3CN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)[C@@H]1O)[C@@H]32
InChIInChI=1S/C35H42N4O6/c1-5-33-24-14-20(24)18-39-13-12-34(29(33)39)23-11-10-21(44-3)16-27(23)38(2)30(34)35(43,31(33)41)32(42)37-26(28(40)45-4)15-19-17-36-25-9-7-6-8-22(19)25/h6-11,16-17,20,24,26,29-31,36,41,43H,5,12-15,18H2,1-4H3,(H,37,42)/t20-,24-,26+,29+,30-,31-,33-,34-,35+/m1/s1
InChIKeyRJGFDAXZSUVYAM-CUPXPYIJSA-N
XLogP2.36
TPSA127.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

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methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
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methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 73056417) is methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is CC[C@]12[C@@H]3C[C@@H]3CN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)[C@@H]1O)[C@@H]32.
What is the InChIKey of methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is RJGFDAXZSUVYAM-CUPXPYIJSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-5-33-24-14-20(24)18-39-13-12-34(29(33)39)23-11-10-21(44-3)16-27(23)38(2)30(34)35(43,31(33)41)32(42)37-26(28(40)45-4)15-19-17-36-25-9-7-6-8-22(19)25/h6-11,16-17,20,24,26,29-31,36,41,43H,5,12-15,18H2,1-4H3,(H,37,42)/t20-,24-,26+,29+,30-,31-,33-,34-,35+/m1/s1.
What are the key properties of methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 614.74 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,9R,10S,11R,12R,13R,15S,20R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 73056417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).