(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C38H56ClN5O7 — CID 58938920

IUPAC(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc(OCC)c(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C38H56ClN5O7/c1-6-11-27(32(46)35(48)40-25-15-16-25)41-34(47)29-21-38(20-28(43-51-38)24-14-17-30(50-7-2)26(39)19-24)22-44(29)36(49)33(37(3,4)5)42-31(45)18-23-12-9-8-10-13-23/h14,17,19,23,25,27,29,32-33,46H,6-13,15-16,18,20-22H2,1-5H3,(H,40,48)(H,41,47)(H,42,45)/t27-,29-,32?,33+,38+/m0/s1
InChIKeyKHLMHZBLXZRUHW-IKFSEUPKSA-N
MW730.35 g/mol
LogP4.63
Rot. Bonds14

About (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 58938920) has the molecular formula C38H56ClN5O7 and a molecular weight of 730.35 g/mol. Its IUPAC name is (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID58938920
Molecular FormulaC38H56ClN5O7
Molecular Weight730.35 g/mol
Exact Mass729.39
IUPAC Name(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc(OCC)c(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C38H56ClN5O7/c1-6-11-27(32(46)35(48)40-25-15-16-25)41-34(47)29-21-38(20-28(43-51-38)24-14-17-30(50-7-2)26(39)19-24)22-44(29)36(49)33(37(3,4)5)42-31(45)18-23-12-9-8-10-13-23/h14,17,19,23,25,27,29,32-33,46H,6-13,15-16,18,20-22H2,1-5H3,(H,40,48)(H,41,47)(H,42,45)/t27-,29-,32?,33+,38+/m0/s1
InChIKeyKHLMHZBLXZRUHW-IKFSEUPKSA-N
XLogP4.63
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.35
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 58938920) is (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccc(OCC)c(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.
What is the InChIKey of (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is KHLMHZBLXZRUHW-IKFSEUPKSA-N. The full InChI is InChI=1S/C38H56ClN5O7/c1-6-11-27(32(46)35(48)40-25-15-16-25)41-34(47)29-21-38(20-28(43-51-38)24-14-17-30(50-7-2)26(39)19-24)22-44(29)36(49)33(37(3,4)5)42-31(45)18-23-12-9-8-10-13-23/h14,17,19,23,25,27,29,32-33,46H,6-13,15-16,18,20-22H2,1-5H3,(H,40,48)(H,41,47)(H,42,45)/t27-,29-,32?,33+,38+/m0/s1.
What are the key properties of (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 730.35 g/mol, XLogP of 4.63, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 58938920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).