(2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide

C24H45N11O7 — CID 59561986

About (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide

(2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide (PubChem CID 59561986) has the molecular formula C24H45N11O7 and a molecular weight of 599.69 g/mol. Its IUPAC name is (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide
• PubChem CID: 59561986
• Molecular Formula: C24H45N11O7
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.35
• IUPAC Name: (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide
• SMILES: CC(=O)N[C@@H](CC(=O)NCCNCCN)C(=O)N[C@@H](CC(=O)NCCN1CCOCC1)C(=O)NCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C24H45N11O7/c1-18(36)32-20(17-21(37)28-5-4-27-3-2-25)24(40)33-19(23(39)30-7-12-41-13-8-31-34-26)16-22(38)29-6-9-35-10-14-42-15-11-35/h19-20,27H,2-17,25H2,1H3,(H,28,37)(H,29,38)(H,30,39)(H,32,36)(H,33,40)/t19-,20-/m0/s1
• InChIKey: GWXIFEZACURHKU-PMACEKPBSA-N
• XLogP: -3.69
• TPSA: 254.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide (CID 59561986) is (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide is CC(=O)N[C@@H](CC(=O)NCCNCCN)C(=O)N[C@@H](CC(=O)NCCN1CCOCC1)C(=O)NCCOCCN=[N+]=[N-].

What is the InChIKey of (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide?

The InChIKey is GWXIFEZACURHKU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H45N11O7/c1-18(36)32-20(17-21(37)28-5-4-27-3-2-25)24(40)33-19(23(39)30-7-12-41-13-8-31-34-26)16-22(38)29-6-9-35-10-14-42-15-11-35/h19-20,27H,2-17,25H2,1H3,(H,28,37)(H,29,38)(H,30,39)(H,32,36)(H,33,40)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide?

(2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide has a molecular weight of 599.69 g/mol, XLogP of -3.69, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]butanediamide is sourced from PubChem (CID 59561986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).