tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane

C37H71N5O7 — CID 143353319

About tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane

tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane (PubChem CID 143353319) has the molecular formula C37H71N5O7 and a molecular weight of 698.00 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
• PubChem CID: 143353319
• Molecular Formula: C37H71N5O7
• Molecular Weight: 698.00 g/mol
• Exact Mass: 697.54
• IUPAC Name: tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NCC(=O)OC(C)(C)C)C(C)(C)C.CC.CC(C)C.CCC
• InChI: InChI=1S/C28H47N5O7.C4H10.C3H8.C2H6/c1-9-11-13-18(21(35)24(37)29-15-10-2)31-23(36)19-14-12-16-33(19)25(38)22(27(3,4)5)32-26(39)30-17-20(34)40-28(6,7)8;1-4(2)3;1-3-2;1-2/h10,18-19,22H,2,9,11-17H2,1,3-8H3,(H,29,37)(H,31,36)(H2,30,32,39);4H,1-3H3;3H2,1-2H3;1-2H3/t18?,19-,22+;;;/m0.../s1
• InChIKey: XHBYGPUVJYIUTR-OGGOHJPMSA-N
• XLogP: 5.68
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.00
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane?

The IUPAC name of tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane (CID 143353319) is tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane.

What is the SMILES notation for tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane?

The canonical SMILES for tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NCC(=O)OC(C)(C)C)C(C)(C)C.CC.CC(C)C.CCC.

What is the InChIKey of tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane?

The InChIKey is XHBYGPUVJYIUTR-OGGOHJPMSA-N. The full InChI is InChI=1S/C28H47N5O7.C4H10.C3H8.C2H6/c1-9-11-13-18(21(35)24(37)29-15-10-2)31-23(36)19-14-12-16-33(19)25(38)22(27(3,4)5)32-26(39)30-17-20(34)40-28(6,7)8;1-4(2)3;1-3-2;1-2/h10,18-19,22H,2,9,11-17H2,1,3-8H3,(H,29,37)(H,31,36)(H2,30,32,39);4H,1-3H3;3H2,1-2H3;1-2H3/t18?,19-,22+;;;/m0.../s1.

What are the key properties of tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane?

tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane has a molecular weight of 698.00 g/mol, XLogP of 5.68, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane is sourced from PubChem (CID 143353319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).