3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea

C51H66N10O8 — CID 53232618

About 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea

3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea (PubChem CID 53232618) has the molecular formula C51H66N10O8 and a molecular weight of 947.15 g/mol. Its IUPAC name is 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea.

Molecular Properties

• Compound Name: 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea
• PubChem CID: 53232618
• Molecular Formula: C51H66N10O8
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.51
• IUPAC Name: 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea
• SMILES: COCCN(C)C(=O)NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C51H66N10O8/c1-59(24-25-69-2)50(68)52-22-19-38-47(65)60-23-11-18-42(60)48(66)61-41-17-8-3-12-31(41)28-43(61)46(64)56-40(27-33-30-54-37-16-7-5-14-35(33)37)45(63)58-51(20-9-10-21-51)49(67)57-39(44(62)55-38)26-32-29-53-36-15-6-4-13-34(32)36/h4-7,13-16,29-31,38-43,53-54H,3,8-12,17-28H2,1-2H3,(H,52,68)(H,55,62)(H,56,64)(H,57,67)(H,58,63)/t31-,38+,39+,40+,41-,42-,43-/m1/s1
• InChIKey: SHRBAZLLNDIZLD-DSBPNXLMSA-N
• XLogP: 3.16
• TPSA: 230.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea?

The IUPAC name of 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea (CID 53232618) is 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea.

What is the SMILES notation for 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea?

The canonical SMILES for 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea is COCCN(C)C(=O)NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea?

The InChIKey is SHRBAZLLNDIZLD-DSBPNXLMSA-N. The full InChI is InChI=1S/C51H66N10O8/c1-59(24-25-69-2)50(68)52-22-19-38-47(65)60-23-11-18-42(60)48(66)61-41-17-8-3-12-31(41)28-43(61)46(64)56-40(27-33-30-54-37-16-7-5-14-35(33)37)45(63)58-51(20-9-10-21-51)49(67)57-39(44(62)55-38)26-32-29-53-36-15-6-4-13-34(32)36/h4-7,13-16,29-31,38-43,53-54H,3,8-12,17-28H2,1-2H3,(H,52,68)(H,55,62)(H,56,64)(H,57,67)(H,58,63)/t31-,38+,39+,40+,41-,42-,43-/m1/s1.

What are the key properties of 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea?

3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea has a molecular weight of 947.15 g/mol, XLogP of 3.16, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-1-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 53232618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).