3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide

C50H54N8O7 — CID 53233618

IUPAC3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide
SMILESNC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C50H54N8O7/c51-43(59)20-19-38-47(63)57-23-9-16-41(57)48(64)58-29-34-13-4-3-12-33(34)27-42(58)46(62)54-39(25-30-17-18-31-10-1-2-11-32(31)24-30)45(61)56-50(21-7-8-22-50)49(65)55-40(44(60)53-38)26-35-28-52-37-15-6-5-14-36(35)37/h1-6,10-15,17-18,24,28,38-42,52H,7-9,16,19-23,25-27,29H2,(H2,51,59)(H,53,60)(H,54,62)(H,55,65)(H,56,61)/t38-,39-,40-,41+,42+/m0/s1
InChIKeyFZIHAKLKSPMBJA-WVBQXTTCSA-N
MW879.03 g/mol
LogP3.21
Rot. Bonds7

About 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide

3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide (PubChem CID 53233618) has the molecular formula C50H54N8O7 and a molecular weight of 879.03 g/mol. Its IUPAC name is 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide.

Molecular Properties

Compound Name3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide
PubChem CID53233618
Molecular FormulaC50H54N8O7
Molecular Weight879.03 g/mol
Exact Mass878.41
IUPAC Name3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide
SMILESNC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C50H54N8O7/c51-43(59)20-19-38-47(63)57-23-9-16-41(57)48(64)58-29-34-13-4-3-12-33(34)27-42(58)46(62)54-39(25-30-17-18-31-10-1-2-11-32(31)24-30)45(61)56-50(21-7-8-22-50)49(65)55-40(44(60)53-38)26-35-28-52-37-15-6-5-14-36(35)37/h1-6,10-15,17-18,24,28,38-42,52H,7-9,16,19-23,25-27,29H2,(H2,51,59)(H,53,60)(H,54,62)(H,55,65)(H,56,61)/t38-,39-,40-,41+,42+/m0/s1
InChIKeyFZIHAKLKSPMBJA-WVBQXTTCSA-N
XLogP3.21
TPSA215.90 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.03
LogP ≤ 53.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide with MolForge

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Related Compounds

(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,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,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
CID 53233176
(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
(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
CID 101353219
(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
(3S,8S,11S,14S,17R,20S)-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide
CID 11629326
3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-17-(naphthalen-2-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide
CID 73035126
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,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
3-[(1S,7R,10S,13S,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S)-40-(2-amino-2-oxoethyl)-13,16,19,31,37,43,46-heptakis(3-carbamimidamidopropyl)-10-(1H-indol-3-ylmethyl)-22-methyl-2,8,11,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,24,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.024,28]henpentacontan-34-yl]propanamide
CID 24755307

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide?
The IUPAC name of 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide (CID 53233618) is 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide.
What is the SMILES notation for 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide?
The canonical SMILES for 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide is NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide?
The InChIKey is FZIHAKLKSPMBJA-WVBQXTTCSA-N. The full InChI is InChI=1S/C50H54N8O7/c51-43(59)20-19-38-47(63)57-23-9-16-41(57)48(64)58-29-34-13-4-3-12-33(34)27-42(58)46(62)54-39(25-30-17-18-31-10-1-2-11-32(31)24-30)45(61)56-50(21-7-8-22-50)49(65)55-40(44(60)53-38)26-35-28-52-37-15-6-5-14-36(35)37/h1-6,10-15,17-18,24,28,38-42,52H,7-9,16,19-23,25-27,29H2,(H2,51,59)(H,53,60)(H,54,62)(H,55,65)(H,56,61)/t38-,39-,40-,41+,42+/m0/s1.
What are the key properties of 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide?
3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide has a molecular weight of 879.03 g/mol, XLogP of 3.21, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,9S,12S,18S,21R)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-15,1'-cyclopentane]-9-yl]propanamide is sourced from PubChem (CID 53233618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).