3-[2-[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 75983892

IUPAC3-[2-[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
SMILESCOCCN(C)C(=O)NCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CC3CCCCC3N2C(=O)C2CCCN2C1=O
InChIInChI=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)
InChIKeySHRBAZLLNDIZLD-UHFFFAOYSA-N
MW947.15 g/mol
LogP3.16
Rot. Bonds10

About 3-[2-[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-[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 75983892) has the molecular formula C51H66N10O8 and a molecular weight of 947.15 g/mol. Its IUPAC name is 3-[2-[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 Name3-[2-[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 CID75983892
Molecular FormulaC51H66N10O8
Molecular Weight947.15 g/mol
Exact Mass946.51
IUPAC Name3-[2-[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
SMILESCOCCN(C)C(=O)NCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CC3CCCCC3N2C(=O)C2CCCN2C1=O
InChIInChI=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)
InChIKeySHRBAZLLNDIZLD-UHFFFAOYSA-N
XLogP3.16
TPSA230.17 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.15
LogP ≤ 53.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-[2-[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 with MolForge

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Related Compounds

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
2,4-diamino-N-[2-[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]butanamide
CID 75984562
N-[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]methanesulfonamide
CID 53233828
(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
CID 53233832
(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclobutane]-2,8,11,14,17,20-hexone
CID 53232945
(3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
CID 88941858
(3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
CID 53244433
(2,5-dihydroxypyrrol-1-yl) N-[2-[17-hydroxy-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,20-pentaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]carbamate
CID 123968786
N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide
CID 123262999
(3R,9S,12S,18S,21R,23R,28R)-9-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
CID 53233291
(3R,9S,12S,18S,21S,23S,28S)-9-[2-(2-aminoethyl)-4-hydroxybutyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
CID 53244618
(3R,9S,12S,18S,21S,23S,28S)-9-(1-aminoethyl)-18-(1H-indol-3-ylmethyl)-12-[(4-methoxyphenyl)methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
CID 53244869

Frequently Asked Questions

What is the IUPAC name of 3-[2-[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-[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 75983892) is 3-[2-[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-[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-[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)NCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CC3CCCCC3N2C(=O)C2CCCN2C1=O.
What is the InChIKey of 3-[2-[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-UHFFFAOYSA-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).
What are the key properties of 3-[2-[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-[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-[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 75983892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).