(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid

C47H89B3N12O18S3 — CID 167621336

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid (PubChem CID 167621336) has the molecular formula C47H89B3N12O18S3 and a molecular weight of 1238.93 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 167621336
• Molecular Formula: C47H89B3N12O18S3
• Molecular Weight: 1238.93 g/mol
• Exact Mass: 1238.59
• IUPAC Name: (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid
• SMILES: CN1CC2(CCN(S(=O)(=O)N3C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C3)CC2)C1.CN1CCC2(CC1)CN(S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C2.CN1[C@H]2CC2N(S(=O)(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)[C@@H]2C[C@@H]21
• InChI: InChI=1S/2C16H31BN4O6S.C15H27BN4O6S/c1-19-10-15(11-19)4-7-20(8-5-15)28(26,27)21-9-13(3-2-6-17(24)25)16(18,12-21)14(22)23;1-19-7-4-15(5-8-19)10-21(11-15)28(26,27)20-9-13(3-2-6-17(24)25)16(18,12-20)14(22)23;1-18-10-5-12(10)20(13-6-11(13)18)27(25,26)19-7-9(3-2-4-16(23)24)15(17,8-19)14(21)22/h2*13,24-25H,2-12,18H2,1H3,(H,22,23);9-13,23-24H,2-8,17H2,1H3,(H,21,22)/t2*13-,16-;9-,10-,11-,12+,13?,15-/m000/s1
• InChIKey: MMEXVPLSXIOYEP-SGRRNDIVSA-N
• XLogP: -5.82
• TPSA: 442.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.93
LogP ≤ 5	-5.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid (CID 167621336) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid is CN1CC2(CCN(S(=O)(=O)N3C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C3)CC2)C1.CN1CCC2(CC1)CN(S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C2.CN1[C@H]2CC2N(S(=O)(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)[C@@H]2C[C@@H]21.

What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is MMEXVPLSXIOYEP-SGRRNDIVSA-N. The full InChI is InChI=1S/2C16H31BN4O6S.C15H27BN4O6S/c1-19-10-15(11-19)4-7-20(8-5-15)28(26,27)21-9-13(3-2-6-17(24)25)16(18,12-21)14(22)23;1-19-7-4-15(5-8-19)10-21(11-15)28(26,27)20-9-13(3-2-6-17(24)25)16(18,12-20)14(22)23;1-18-10-5-12(10)20(13-6-11(13)18)27(25,26)19-7-9(3-2-4-16(23)24)15(17,8-19)14(21)22/h2*13,24-25H,2-12,18H2,1H3,(H,22,23);9-13,23-24H,2-8,17H2,1H3,(H,21,22)/t2*13-,16-;9-,10-,11-,12+,13?,15-/m000/s1.

What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 1238.93 g/mol, XLogP of -5.82, 21 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)sulfonyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(1R,5S,7S)-6-methyl-2,6-diazatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167621336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).