(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C30H56B2N10O17S2 — CID 167610254

IUPAC(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CN(C1CCNCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.NC(CN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O
InChIInChI=1S/C16H32BN5O8S.C14H24BN5O9S/c18-13(14(23)24)9-22(12-3-6-20-7-4-12)31(29,30)21-8-11(2-1-5-17(27)28)16(19,10-21)15(25)26;16-10(11(21)22)7-20(13-18-4-5-29-13)30(27,28)19-6-9(2-1-3-15(25)26)14(17,8-19)12(23)24/h11-13,20,27-28H,1-10,18-19H2,(H,23,24)(H,25,26);4-5,9-10,25-26H,1-3,6-8,16-17H2,(H,21,22)(H,23,24)/t11-,13?,16-;9-,10?,14-/m00/s1
InChIKeyKYDDYPQAJKIROY-QIVLDRLOSA-N
MW914.59 g/mol
LogP-6.23
Rot. Bonds22

About (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167610254) has the molecular formula C30H56B2N10O17S2 and a molecular weight of 914.59 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID167610254
Molecular FormulaC30H56B2N10O17S2
Molecular Weight914.59 g/mol
Exact Mass914.35
IUPAC Name(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CN(C1CCNCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.NC(CN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O
InChIInChI=1S/C16H32BN5O8S.C14H24BN5O9S/c18-13(14(23)24)9-22(12-3-6-20-7-4-12)31(29,30)21-8-11(2-1-5-17(27)28)16(19,10-21)15(25)26;16-10(11(21)22)7-20(13-18-4-5-29-13)30(27,28)19-6-9(2-1-3-15(25)26)14(17,8-19)12(23)24/h11-13,20,27-28H,1-10,18-19H2,(H,23,24)(H,25,26);4-5,9-10,25-26H,1-3,6-8,16-17H2,(H,21,22)(H,23,24)/t11-,13?,16-;9-,10?,14-/m00/s1
InChIKeyKYDDYPQAJKIROY-QIVLDRLOSA-N
XLogP-6.23
TPSA453.50 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.59
LogP ≤ 5-6.23
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167610254) is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(CN(C1CCNCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.NC(CN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.
What is the InChIKey of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KYDDYPQAJKIROY-QIVLDRLOSA-N. The full InChI is InChI=1S/C16H32BN5O8S.C14H24BN5O9S/c18-13(14(23)24)9-22(12-3-6-20-7-4-12)31(29,30)21-8-11(2-1-5-17(27)28)16(19,10-21)15(25)26;16-10(11(21)22)7-20(13-18-4-5-29-13)30(27,28)19-6-9(2-1-3-15(25)26)14(17,8-19)12(23)24/h11-13,20,27-28H,1-10,18-19H2,(H,23,24)(H,25,26);4-5,9-10,25-26H,1-3,6-8,16-17H2,(H,21,22)(H,23,24)/t11-,13?,16-;9-,10?,14-/m00/s1.
What are the key properties of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 914.59 g/mol, XLogP of -6.23, 22 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167610254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).