(2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide

C30H54N4O4 — CID 135214785

About (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 135214785) has the molecular formula C30H54N4O4 and a molecular weight of 534.79 g/mol. Its IUPAC name is (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 135214785
• Molecular Formula: C30H54N4O4
• Molecular Weight: 534.79 g/mol
• Exact Mass: 534.41
• IUPAC Name: (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide
• SMILES: CCC/C=C/C(=O)N1CCC[C@H]1C(=O)NC(CCCCCCCC)C(=O)NCC(=O)N(C(C)C)C(C)(C)C
• InChI: InChI=1S/C30H54N4O4/c1-8-10-12-13-14-16-18-24(28(37)31-22-27(36)34(23(3)4)30(5,6)7)32-29(38)25-19-17-21-33(25)26(35)20-15-11-9-2/h15,20,23-25H,8-14,16-19,21-22H2,1-7H3,(H,31,37)(H,32,38)/b20-15+/t24?,25-/m0/s1
• InChIKey: BAWBHQOBHFWGAN-CJDFZMKJSA-N
• XLogP: 4.72
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.79
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide (CID 135214785) is (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide is CCC/C=C/C(=O)N1CCC[C@H]1C(=O)NC(CCCCCCCC)C(=O)NCC(=O)N(C(C)C)C(C)(C)C.

What is the InChIKey of (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is BAWBHQOBHFWGAN-CJDFZMKJSA-N. The full InChI is InChI=1S/C30H54N4O4/c1-8-10-12-13-14-16-18-24(28(37)31-22-27(36)34(23(3)4)30(5,6)7)32-29(38)25-19-17-21-33(25)26(35)20-15-11-9-2/h15,20,23-25H,8-14,16-19,21-22H2,1-7H3,(H,31,37)(H,32,38)/b20-15+/t24?,25-/m0/s1.

What are the key properties of (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 534.79 g/mol, XLogP of 4.72, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135214785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).