(3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

C15H27N5O5S — CID 170385712

About (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 170385712) has the molecular formula C15H27N5O5S and a molecular weight of 389.48 g/mol. Its IUPAC name is (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 170385712
• Molecular Formula: C15H27N5O5S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.17
• IUPAC Name: (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC2(CCN(C(=O)C(N)CO)CC2)N1)C(N)=O
• InChI: InChI=1S/C15H27N5O5S/c1-8(22)11(12(17)23)18-13(24)10-7-26-15(19-10)2-4-20(5-3-15)14(25)9(16)6-21/h8-11,19,21-22H,2-7,16H2,1H3,(H2,17,23)(H,18,24)/t8-,9?,10+,11+/m1/s1
• InChIKey: YTNVCLQAQBKTRE-RRPPZXBKSA-N
• XLogP: -3.32
• TPSA: 171.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 170385712) is (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC2(CCN(C(=O)C(N)CO)CC2)N1)C(N)=O.

What is the InChIKey of (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is YTNVCLQAQBKTRE-RRPPZXBKSA-N. The full InChI is InChI=1S/C15H27N5O5S/c1-8(22)11(12(17)23)18-13(24)10-7-26-15(19-10)2-4-20(5-3-15)14(25)9(16)6-21/h8-11,19,21-22H,2-7,16H2,1H3,(H2,17,23)(H,18,24)/t8-,9?,10+,11+/m1/s1.

What are the key properties of (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of -3.32, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-8-(2-amino-3-hydroxypropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 170385712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).