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

C47H59N9O8S — CID 53233828

IUPACN-[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
SMILESCS(=O)(=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
InChIInChI=1S/C47H59N9O8S/c1-65(63,64)50-21-18-35-44(60)55-22-10-17-39(55)45(61)56-38-16-7-2-11-28(38)25-40(56)43(59)52-37(24-30-27-49-34-15-6-4-13-32(30)34)42(58)54-47(19-8-9-20-47)46(62)53-36(41(57)51-35)23-29-26-48-33-14-5-3-12-31(29)33/h3-6,12-15,26-28,35-40,48-50H,2,7-11,16-25H2,1H3,(H,51,57)(H,52,59)(H,53,62)(H,54,58)/t28-,35+,36+,37+,38-,39-,40-/m1/s1
InChIKeyZQWBFORTDJCEAN-PQGVLPEXSA-N
MW910.11 g/mol
LogP2.42
Rot. Bonds8

About 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

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 (PubChem CID 53233828) has the molecular formula C47H59N9O8S and a molecular weight of 910.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID53233828
Molecular FormulaC47H59N9O8S
Molecular Weight910.11 g/mol
Exact Mass909.42
IUPAC NameN-[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
SMILESCS(=O)(=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
InChIInChI=1S/C47H59N9O8S/c1-65(63,64)50-21-18-35-44(60)55-22-10-17-39(55)45(61)56-38-16-7-2-11-28(38)25-40(56)43(59)52-37(24-30-27-49-34-15-6-4-13-32(30)34)42(58)54-47(19-8-9-20-47)46(62)53-36(41(57)51-35)23-29-26-48-33-14-5-3-12-31(29)33/h3-6,12-15,26-28,35-40,48-50H,2,7-11,16-25H2,1H3,(H,51,57)(H,52,59)(H,53,62)(H,54,58)/t28-,35+,36+,37+,38-,39-,40-/m1/s1
InChIKeyZQWBFORTDJCEAN-PQGVLPEXSA-N
XLogP2.42
TPSA234.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.11
LogP ≤ 52.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
(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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=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 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?
The InChIKey is ZQWBFORTDJCEAN-PQGVLPEXSA-N. The full InChI is InChI=1S/C47H59N9O8S/c1-65(63,64)50-21-18-35-44(60)55-22-10-17-39(55)45(61)56-38-16-7-2-11-28(38)25-40(56)43(59)52-37(24-30-27-49-34-15-6-4-13-32(30)34)42(58)54-47(19-8-9-20-47)46(62)53-36(41(57)51-35)23-29-26-48-33-14-5-3-12-31(29)33/h3-6,12-15,26-28,35-40,48-50H,2,7-11,16-25H2,1H3,(H,51,57)(H,52,59)(H,53,62)(H,54,58)/t28-,35+,36+,37+,38-,39-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 910.11 g/mol, XLogP of 2.42, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53233828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).