ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C29H52N2O13S2 — CID 170519321

IUPACditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)N1C[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C29H52N2O13S2/c1-26(2,3)40-22(32)12-15-29(16-13-23(33)41-27(4,5)6,17-14-24(34)42-28(7,8)9)30-25(35)31-18-20(43-45(10,36)37)21(19-31)44-46(11,38)39/h20-21H,12-19H2,1-11H3,(H,30,35)/t20-,21-/m0/s1
InChIKeyKHRQGSQIPACRFX-SFTDATJTSA-N
MW700.87 g/mol
LogP2.81
Rot. Bonds14

About ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 170519321) has the molecular formula C29H52N2O13S2 and a molecular weight of 700.87 g/mol. Its IUPAC name is ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID170519321
Molecular FormulaC29H52N2O13S2
Molecular Weight700.87 g/mol
Exact Mass700.29
IUPAC Nameditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)N1C[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C29H52N2O13S2/c1-26(2,3)40-22(32)12-15-29(16-13-23(33)41-27(4,5)6,17-14-24(34)42-28(7,8)9)30-25(35)31-18-20(43-45(10,36)37)21(19-31)44-46(11,38)39/h20-21H,12-19H2,1-11H3,(H,30,35)/t20-,21-/m0/s1
InChIKeyKHRQGSQIPACRFX-SFTDATJTSA-N
XLogP2.81
TPSA197.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 170519321) is ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)N1C[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C1.
What is the InChIKey of ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is KHRQGSQIPACRFX-SFTDATJTSA-N. The full InChI is InChI=1S/C29H52N2O13S2/c1-26(2,3)40-22(32)12-15-29(16-13-23(33)41-27(4,5)6,17-14-24(34)42-28(7,8)9)30-25(35)31-18-20(43-45(10,36)37)21(19-31)44-46(11,38)39/h20-21H,12-19H2,1-11H3,(H,30,35)/t20-,21-/m0/s1.
What are the key properties of ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 700.87 g/mol, XLogP of 2.81, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[[(3S,4S)-3,4-bis(methylsulfonyloxy)pyrrolidine-1-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 170519321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).