(2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide

C24H43N5O4 — CID 89273476

IUPAC(2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)CCCNC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C24H43N5O4/c1-7-28(8-2)13-10-12-26-23(32)20-11-9-14-29(20)24(33)19(5)15-21(18(3)4)27(6)22(31)16-25-17-30/h15,17-18,20-21H,7-14,16H2,1-6H3,(H,25,30)(H,26,32)/b19-15+/t20-,21+/m0/s1
InChIKeyZGANRFIHBAQBGM-XODYZLNCSA-N
MW465.64 g/mol
LogP1.00
Rot. Bonds14

About (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 89273476) has the molecular formula C24H43N5O4 and a molecular weight of 465.64 g/mol. Its IUPAC name is (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID89273476
Molecular FormulaC24H43N5O4
Molecular Weight465.64 g/mol
Exact Mass465.33
IUPAC Name(2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)CCCNC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C24H43N5O4/c1-7-28(8-2)13-10-12-26-23(32)20-11-9-14-29(20)24(33)19(5)15-21(18(3)4)27(6)22(31)16-25-17-30/h15,17-18,20-21H,7-14,16H2,1-6H3,(H,25,30)(H,26,32)/b19-15+/t20-,21+/m0/s1
InChIKeyZGANRFIHBAQBGM-XODYZLNCSA-N
XLogP1.00
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 89273476) is (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is CCN(CC)CCCNC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZGANRFIHBAQBGM-XODYZLNCSA-N. The full InChI is InChI=1S/C24H43N5O4/c1-7-28(8-2)13-10-12-26-23(32)20-11-9-14-29(20)24(33)19(5)15-21(18(3)4)27(6)22(31)16-25-17-30/h15,17-18,20-21H,7-14,16H2,1-6H3,(H,25,30)(H,26,32)/b19-15+/t20-,21+/m0/s1.
What are the key properties of (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 1.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(diethylamino)propyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89273476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).