(2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one

C67H126BrN7O8S2 — CID 158467256

IUPAC(2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one
SMILESC1CCCCCCCCCCCCCCCCC1.C1CCCCCCCCCCCCCCCCC1.CCC(=O)CS.CC[C@@H](C(N)=O)N1CC(CCNC(=O)CBr)CC1=O.CC[C@@H](C(N)=O)N1CC(CCNC(=O)CSCC(=O)NC)CC1=O
InChIInChI=1S/2C18H36.C15H26N4O4S.C12H20BrN3O3.C4H8OS/c2*1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-3-11(15(16)23)19-7-10(6-14(19)22)4-5-18-13(21)9-24-8-12(20)17-2;1-2-9(12(14)19)16-7-8(5-11(16)18)3-4-15-10(17)6-13;1-2-4(5)3-6/h2*1-18H2;10-11H,3-9H2,1-2H3,(H2,16,23)(H,17,20)(H,18,21);8-9H,2-7H2,1H3,(H2,14,19)(H,15,17);6H,2-3H2,1H3/t;;10?,11-;8?,9-;/m..00./s1
InChIKeyHFXGXWNTQSPZAK-ULYAVPLLSA-N
MW1301.82 g/mol
LogP14.02
Rot. Bonds19

About (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one

(2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one (PubChem CID 158467256) has the molecular formula C67H126BrN7O8S2 and a molecular weight of 1301.82 g/mol. Its IUPAC name is (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one.

Molecular Properties

Compound Name(2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one
PubChem CID158467256
Molecular FormulaC67H126BrN7O8S2
Molecular Weight1301.82 g/mol
Exact Mass1299.83
IUPAC Name(2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one
SMILESC1CCCCCCCCCCCCCCCCC1.C1CCCCCCCCCCCCCCCCC1.CCC(=O)CS.CC[C@@H](C(N)=O)N1CC(CCNC(=O)CBr)CC1=O.CC[C@@H](C(N)=O)N1CC(CCNC(=O)CSCC(=O)NC)CC1=O
InChIInChI=1S/2C18H36.C15H26N4O4S.C12H20BrN3O3.C4H8OS/c2*1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-3-11(15(16)23)19-7-10(6-14(19)22)4-5-18-13(21)9-24-8-12(20)17-2;1-2-9(12(14)19)16-7-8(5-11(16)18)3-4-15-10(17)6-13;1-2-4(5)3-6/h2*1-18H2;10-11H,3-9H2,1-2H3,(H2,16,23)(H,17,20)(H,18,21);8-9H,2-7H2,1H3,(H2,14,19)(H,15,17);6H,2-3H2,1H3/t;;10?,11-;8?,9-;/m..00./s1
InChIKeyHFXGXWNTQSPZAK-ULYAVPLLSA-N
XLogP14.02
TPSA231.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.82
LogP ≤ 514.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one?
The IUPAC name of (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one (CID 158467256) is (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one.
What is the SMILES notation for (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one?
The canonical SMILES for (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one is C1CCCCCCCCCCCCCCCCC1.C1CCCCCCCCCCCCCCCCC1.CCC(=O)CS.CC[C@@H](C(N)=O)N1CC(CCNC(=O)CBr)CC1=O.CC[C@@H](C(N)=O)N1CC(CCNC(=O)CSCC(=O)NC)CC1=O.
What is the InChIKey of (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one?
The InChIKey is HFXGXWNTQSPZAK-ULYAVPLLSA-N. The full InChI is InChI=1S/2C18H36.C15H26N4O4S.C12H20BrN3O3.C4H8OS/c2*1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-3-11(15(16)23)19-7-10(6-14(19)22)4-5-18-13(21)9-24-8-12(20)17-2;1-2-9(12(14)19)16-7-8(5-11(16)18)3-4-15-10(17)6-13;1-2-4(5)3-6/h2*1-18H2;10-11H,3-9H2,1-2H3,(H2,16,23)(H,17,20)(H,18,21);8-9H,2-7H2,1H3,(H2,14,19)(H,15,17);6H,2-3H2,1H3/t;;10?,11-;8?,9-;/m..00./s1.
What are the key properties of (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one?
(2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one has a molecular weight of 1301.82 g/mol, XLogP of 14.02, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one is sourced from PubChem (CID 158467256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).