N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide

C28H30N8O4 — CID 167098334

About N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide

N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide (PubChem CID 167098334) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide
• PubChem CID: 167098334
• Molecular Formula: C28H30N8O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide
• SMILES: C=CC(=O)NCC(=O)Nc1cccc2nc3n(c12)CCCCCOc1c(cnn1C)-c1cc(cc(C)n1)C(=O)N3
• InChI: InChI=1S/C28H30N8O4/c1-4-23(37)29-16-24(38)32-20-9-8-10-21-25(20)36-11-6-5-7-12-40-27-19(15-30-35(27)3)22-14-18(13-17(2)31-22)26(39)34-28(36)33-21/h4,8-10,13-15H,1,5-7,11-12,16H2,2-3H3,(H,29,37)(H,32,38)(H,33,34,39)
• InChIKey: GPPIOVQWBAXVOS-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide (CID 167098334) is N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide?

The canonical SMILES for N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)Nc1cccc2nc3n(c12)CCCCCOc1c(cnn1C)-c1cc(cc(C)n1)C(=O)N3.

What is the InChIKey of N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide?

The InChIKey is GPPIOVQWBAXVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4/c1-4-23(37)29-16-24(38)32-20-9-8-10-21-25(20)36-11-6-5-7-12-40-27-19(15-30-35(27)3)22-14-18(13-17(2)31-22)26(39)34-28(36)33-21/h4,8-10,13-15H,1,5-7,11-12,16H2,2-3H3,(H,29,37)(H,32,38)(H,33,34,39).

What are the key properties of N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide?

N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide has a molecular weight of 542.60 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)amino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 167098334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).