7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide

C26H52N2O5S2 — CID 170080785

IUPAC7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide
SMILESCC(C)C[C@H](CO)N(C1CC1)S(=O)(=O)C(C)(C)CCC(C)CCN(CC1CC1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C26H52N2O5S2/c1-20(2)17-24(19-29)28(23-11-12-23)35(32,33)26(7,8)15-13-21(3)14-16-27(18-22-9-10-22)34(30,31)25(4,5)6/h20-24,29H,9-19H2,1-8H3/t21?,24-/m1/s1
InChIKeyXCCQTYJQMQWBRD-MQNHUJCZSA-N
MW536.85 g/mol
LogP4.61
Rot. Bonds16

About 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide

7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide (PubChem CID 170080785) has the molecular formula C26H52N2O5S2 and a molecular weight of 536.85 g/mol. Its IUPAC name is 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide.

Molecular Properties

Compound Name7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide
PubChem CID170080785
Molecular FormulaC26H52N2O5S2
Molecular Weight536.85 g/mol
Exact Mass536.33
IUPAC Name7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide
SMILESCC(C)C[C@H](CO)N(C1CC1)S(=O)(=O)C(C)(C)CCC(C)CCN(CC1CC1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C26H52N2O5S2/c1-20(2)17-24(19-29)28(23-11-12-23)35(32,33)26(7,8)15-13-21(3)14-16-27(18-22-9-10-22)34(30,31)25(4,5)6/h20-24,29H,9-19H2,1-8H3/t21?,24-/m1/s1
InChIKeyXCCQTYJQMQWBRD-MQNHUJCZSA-N
XLogP4.61
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.85
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide?
The IUPAC name of 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide (CID 170080785) is 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide.
What is the SMILES notation for 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide?
The canonical SMILES for 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide is CC(C)C[C@H](CO)N(C1CC1)S(=O)(=O)C(C)(C)CCC(C)CCN(CC1CC1)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide?
The InChIKey is XCCQTYJQMQWBRD-MQNHUJCZSA-N. The full InChI is InChI=1S/C26H52N2O5S2/c1-20(2)17-24(19-29)28(23-11-12-23)35(32,33)26(7,8)15-13-21(3)14-16-27(18-22-9-10-22)34(30,31)25(4,5)6/h20-24,29H,9-19H2,1-8H3/t21?,24-/m1/s1.
What are the key properties of 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide?
7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide has a molecular weight of 536.85 g/mol, XLogP of 4.61, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butylsulfonyl(cyclopropylmethyl)amino]-N-cyclopropyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2,5-dimethylheptane-2-sulfonamide is sourced from PubChem (CID 170080785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).