ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate

C31H49N5O10 — CID 58939013

About ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate

ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 58939013) has the molecular formula C31H49N5O10 and a molecular weight of 651.76 g/mol. Its IUPAC name is ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate
• PubChem CID: 58939013
• Molecular Formula: C31H49N5O10
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.35
• IUPAC Name: ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(C(=O)OCC)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(OC)C(=O)NC1CC1
• InChI: InChI=1S/C31H49N5O10/c1-7-9-20(23(42-6)26(38)32-18-10-11-18)33-25(37)22-15-31(14-21(35-46-31)28(40)44-8-2)17-36(22)27(39)24(30(3,4)5)34-29(41)45-19-12-13-43-16-19/h18-20,22-24H,7-17H2,1-6H3,(H,32,38)(H,33,37)(H,34,41)/t19-,20-,22-,23?,24+,31+/m0/s1
• InChIKey: FYSYLSLCZQFZNC-DZOOQGPQSA-N
• XLogP: 1.17
• TPSA: 183.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate?

The IUPAC name of ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate (CID 58939013) is ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate.

What is the SMILES notation for ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate?

The canonical SMILES for ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(C(=O)OCC)=NO2)CN1C(=O)[C@@H](NC(=O)O[C@H]1CCOC1)C(C)(C)C)C(OC)C(=O)NC1CC1.

What is the InChIKey of ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate?

The InChIKey is FYSYLSLCZQFZNC-DZOOQGPQSA-N. The full InChI is InChI=1S/C31H49N5O10/c1-7-9-20(23(42-6)26(38)32-18-10-11-18)33-25(37)22-15-31(14-21(35-46-31)28(40)44-8-2)17-36(22)27(39)24(30(3,4)5)34-29(41)45-19-12-13-43-16-19/h18-20,22-24H,7-17H2,1-6H3,(H,32,38)(H,33,37)(H,34,41)/t19-,20-,22-,23?,24+,31+/m0/s1.

What are the key properties of ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate?

ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 651.76 g/mol, XLogP of 1.17, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-7-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 58939013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).