N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C23H28ClN3O3 — CID 71460783

IUPACN-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(Cl)cc21
InChIInChI=1S/C23H28ClN3O3/c1-15(28)27-19(10-16-6-3-2-4-7-16)21(29)14-25-20-12-23(8-5-9-23)30-22-18(20)11-17(24)13-26-22/h2-4,6-7,11,13,19-21,25,29H,5,8-10,12,14H2,1H3,(H,27,28)/t19-,20-,21+/m0/s1
InChIKeyGAJBSPCTRUBDAK-PCCBWWKXSA-N
MW429.95 g/mol
LogP3.18
Rot. Bonds7

About N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 71460783) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID71460783
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(Cl)cc21
InChIInChI=1S/C23H28ClN3O3/c1-15(28)27-19(10-16-6-3-2-4-7-16)21(29)14-25-20-12-23(8-5-9-23)30-22-18(20)11-17(24)13-26-22/h2-4,6-7,11,13,19-21,25,29H,5,8-10,12,14H2,1H3,(H,27,28)/t19-,20-,21+/m0/s1
InChIKeyGAJBSPCTRUBDAK-PCCBWWKXSA-N
XLogP3.18
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 71460783) is N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(Cl)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is GAJBSPCTRUBDAK-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-15(28)27-19(10-16-6-3-2-4-7-16)21(29)14-25-20-12-23(8-5-9-23)30-22-18(20)11-17(24)13-26-22/h2-4,6-7,11,13,19-21,25,29H,5,8-10,12,14H2,1H3,(H,27,28)/t19-,20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 429.95 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-chlorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 71460783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).