(2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one

C29H41N7O2 — CID 154970330

About (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one

(2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one (PubChem CID 154970330) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one.

Molecular Properties

• Compound Name: (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one
• PubChem CID: 154970330
• Molecular Formula: C29H41N7O2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.33
• IUPAC Name: (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one
• SMILES: CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCCCOc2ccc(C)cc2C(=O)N1C
• InChI: InChI=1S/C29H41N7O2/c1-5-24-23-17-27-31-26(35-14-12-21(30)19-35)18-28(36(27)32-23)33(3)13-8-6-7-9-15-38-25-11-10-20(2)16-22(25)29(37)34(24)4/h10-11,16-18,21,24H,5-9,12-15,19,30H2,1-4H3/t21-,24-/m0/s1
• InChIKey: DCBRXNQJGVHYQZ-URXFXBBRSA-N
• XLogP: 4.19
• TPSA: 92.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one?

The IUPAC name of (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one (CID 154970330) is (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one.

What is the SMILES notation for (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one?

The canonical SMILES for (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one is CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)cc(n3n2)N(C)CCCCCCOc2ccc(C)cc2C(=O)N1C.

What is the InChIKey of (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one?

The InChIKey is DCBRXNQJGVHYQZ-URXFXBBRSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-5-24-23-17-27-31-26(35-14-12-21(30)19-35)18-28(36(27)32-23)33(3)13-8-6-7-9-15-38-25-11-10-20(2)16-22(25)29(37)34(24)4/h10-11,16-18,21,24H,5-9,12-15,19,30H2,1-4H3/t21-,24-/m0/s1.

What are the key properties of (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one?

(2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one has a molecular weight of 519.69 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one is sourced from PubChem (CID 154970330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).