(2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide

C30H47ClN4O4S — CID 138547178

IUPAC(2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide
SMILESN[C@H](C(=O)N[C@H]1CCCC[C@@H]1CCC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H47ClN4O4S/c31-24-12-10-22(11-13-24)28(23-14-16-39-17-15-23)29(32)30(36)34-27-9-2-1-5-21(27)6-3-8-26-19-33-25-7-4-18-40(37,38)35(26)20-25/h10-13,21,23,25-29,33H,1-9,14-20,32H2,(H,34,36)/t21-,25-,26+,27+,28?,29+/m1/s1
InChIKeyHSAIIMYKCSQJTI-BJHCYWHJSA-N
MW595.25 g/mol
LogP3.79
Rot. Bonds9

About (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide

(2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide (PubChem CID 138547178) has the molecular formula C30H47ClN4O4S and a molecular weight of 595.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide
PubChem CID138547178
Molecular FormulaC30H47ClN4O4S
Molecular Weight595.25 g/mol
Exact Mass594.30
IUPAC Name(2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide
SMILESN[C@H](C(=O)N[C@H]1CCCC[C@@H]1CCC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H47ClN4O4S/c31-24-12-10-22(11-13-24)28(23-14-16-39-17-15-23)29(32)30(36)34-27-9-2-1-5-21(27)6-3-8-26-19-33-25-7-4-18-40(37,38)35(26)20-25/h10-13,21,23,25-29,33H,1-9,14-20,32H2,(H,34,36)/t21-,25-,26+,27+,28?,29+/m1/s1
InChIKeyHSAIIMYKCSQJTI-BJHCYWHJSA-N
XLogP3.79
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.25
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide (CID 138547178) is (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide is N[C@H](C(=O)N[C@H]1CCCC[C@@H]1CCC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide?
The InChIKey is HSAIIMYKCSQJTI-BJHCYWHJSA-N. The full InChI is InChI=1S/C30H47ClN4O4S/c31-24-12-10-22(11-13-24)28(23-14-16-39-17-15-23)29(32)30(36)34-27-9-2-1-5-21(27)6-3-8-26-19-33-25-7-4-18-40(37,38)35(26)20-25/h10-13,21,23,25-29,33H,1-9,14-20,32H2,(H,34,36)/t21-,25-,26+,27+,28?,29+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide?
(2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide has a molecular weight of 595.25 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]cyclohexyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 138547178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).