cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C33H55N5O7 — CID 143102661

About cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143102661) has the molecular formula C33H55N5O7 and a molecular weight of 633.83 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143102661
• Molecular Formula: C33H55N5O7
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.41
• IUPAC Name: cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCC1CC1)C(C)C)C(C)(C)C
• InChI: InChI=1S/C33H55N5O7/c1-10-12-23(26(39)29(41)34-15-11-2)35-28(40)24-16-22(19(3)4)17-38(24)30(42)27(33(7,8)9)37-32(44)36-25(20(5)6)31(43)45-18-21-13-14-21/h11,19-25,27H,2,10,12-18H2,1,3-9H3,(H,34,41)(H,35,40)(H2,36,37,44)/t22-,23?,24+,25+,27-/m1/s1
• InChIKey: RDTYKRKHAPCREL-GHXRIAPISA-N
• XLogP: 2.71
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	2.71
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 cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143102661) is cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCC1CC1)C(C)C)C(C)(C)C.

What is the InChIKey of cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is RDTYKRKHAPCREL-GHXRIAPISA-N. The full InChI is InChI=1S/C33H55N5O7/c1-10-12-23(26(39)29(41)34-15-11-2)35-28(40)24-16-22(19(3)4)17-38(24)30(42)27(33(7,8)9)37-32(44)36-25(20(5)6)31(43)45-18-21-13-14-21/h11,19-25,27H,2,10,12-18H2,1,3-9H3,(H,34,41)(H,35,40)(H2,36,37,44)/t22-,23?,24+,25+,27-/m1/s1.

What are the key properties of cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 633.83 g/mol, XLogP of 2.71, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143102661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).