(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone

C52H58N10O6 — CID 53233399

IUPAC(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone
SMILESNCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc3ccccc3n2)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/C52H58N10O6/c53-22-21-40-51(67)61-23-9-18-45(61)52(68)62-44-17-8-2-11-31(44)26-46(62)50(66)60-42(25-33-29-55-39-16-7-4-13-36(33)39)48(64)59-43(27-34-20-19-30-10-1-5-14-37(30)56-34)49(65)58-41(47(63)57-40)24-32-28-54-38-15-6-3-12-35(32)38/h1,3-7,10,12-16,19-20,28-29,31,40-46,54-55H,2,8-9,11,17-18,21-27,53H2,(H,57,63)(H,58,65)(H,59,64)(H,60,66)/t31-,40+,41+,42+,43?,44-,45-,46-/m1/s1
InChIKeyOJFFDOTXHWRRDK-RGDDJBNMSA-N
MW919.10 g/mol
LogP3.68
Rot. Bonds8

About (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone

(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone (PubChem CID 53233399) has the molecular formula C52H58N10O6 and a molecular weight of 919.10 g/mol. Its IUPAC name is (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone.

Molecular Properties

Compound Name(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone
PubChem CID53233399
Molecular FormulaC52H58N10O6
Molecular Weight919.10 g/mol
Exact Mass918.45
IUPAC Name(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone
SMILESNCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc3ccccc3n2)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/C52H58N10O6/c53-22-21-40-51(67)61-23-9-18-45(61)52(68)62-44-17-8-2-11-31(44)26-46(62)50(66)60-42(25-33-29-55-39-16-7-4-13-36(33)39)48(64)59-43(27-34-20-19-30-10-1-5-14-37(30)56-34)49(65)58-41(47(63)57-40)24-32-28-54-38-15-6-3-12-35(32)38/h1,3-7,10,12-16,19-20,28-29,31,40-46,54-55H,2,8-9,11,17-18,21-27,53H2,(H,57,63)(H,58,65)(H,59,64)(H,60,66)/t31-,40+,41+,42+,43?,44-,45-,46-/m1/s1
InChIKeyOJFFDOTXHWRRDK-RGDDJBNMSA-N
XLogP3.68
TPSA227.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.10
LogP ≤ 53.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone 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
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-[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-[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
(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
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
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
(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
(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 (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone?
The IUPAC name of (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone (CID 53233399) is (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone.
What is the SMILES notation for (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone?
The canonical SMILES for (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone is NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc3ccccc3n2)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 (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone?
The InChIKey is OJFFDOTXHWRRDK-RGDDJBNMSA-N. The full InChI is InChI=1S/C52H58N10O6/c53-22-21-40-51(67)61-23-9-18-45(61)52(68)62-44-17-8-2-11-31(44)26-46(62)50(66)60-42(25-33-29-55-39-16-7-4-13-36(33)39)48(64)59-43(27-34-20-19-30-10-1-5-14-37(30)56-34)49(65)58-41(47(63)57-40)24-32-28-54-38-15-6-3-12-35(32)38/h1,3-7,10,12-16,19-20,28-29,31,40-46,54-55H,2,8-9,11,17-18,21-27,53H2,(H,57,63)(H,58,65)(H,59,64)(H,60,66)/t31-,40+,41+,42+,43?,44-,45-,46-/m1/s1.
What are the key properties of (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone?
(3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone has a molecular weight of 919.10 g/mol, XLogP of 3.68, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,12S,18S,21R,23R,28R)-9-(2-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-15-(quinolin-2-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53233399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).