(3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide

C43H62N6O10 — CID 162647921

IUPAC(3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OC(C)C)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C43H62N6O10/c1-27(2)20-34-39(51)44-29(5)42(54)49-17-13-16-37(49)41(53)47-36(43(55)48(6)7)26-57-19-12-11-18-56-25-35(40(52)45-34)46-38(50)31-21-32(23-33(22-31)59-28(3)4)58-24-30-14-9-8-10-15-30/h8-10,14-15,21-23,27-29,34-37H,11-13,16-20,24-26H2,1-7H3,(H,44,51)(H,45,52)(H,46,50)(H,47,53)/t29-,34-,35-,36-,37-/m0/s1
InChIKeyFHSKJEINKSYCFA-FETRQNOVSA-N
MW823.00 g/mol
LogP2.58
Rot. Bonds10

About (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide

(3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide (PubChem CID 162647921) has the molecular formula C43H62N6O10 and a molecular weight of 823.00 g/mol. Its IUPAC name is (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide
PubChem CID162647921
Molecular FormulaC43H62N6O10
Molecular Weight823.00 g/mol
Exact Mass822.45
IUPAC Name(3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OC(C)C)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C43H62N6O10/c1-27(2)20-34-39(51)44-29(5)42(54)49-17-13-16-37(49)41(53)47-36(43(55)48(6)7)26-57-19-12-11-18-56-25-35(40(52)45-34)46-38(50)31-21-32(23-33(22-31)59-28(3)4)58-24-30-14-9-8-10-15-30/h8-10,14-15,21-23,27-29,34-37H,11-13,16-20,24-26H2,1-7H3,(H,44,51)(H,45,52)(H,46,50)(H,47,53)/t29-,34-,35-,36-,37-/m0/s1
InChIKeyFHSKJEINKSYCFA-FETRQNOVSA-N
XLogP2.58
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.00
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9S,18S,21S)-9-[[3-(cyclobutylmethoxy)-5-phenylmethoxybenzoyl]amino]-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide
CID 162671001
(3S,6S,9S,18S,21S)-9-[[3-(cyclopropylmethoxy)benzoyl]amino]-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide
CID 162660426
(3S,6S,9S,18S,21S)-9-amino-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide
CID 162673345
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
CID 101219153
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
CID 15699501
(1S,7S,10S,13S,19S,22S,25S,28S)-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-25,28-bis(2-methylpropyl)-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
CID 102476189
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10940750
2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
CID 10144539
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide?
The IUPAC name of (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide (CID 162647921) is (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide.
What is the SMILES notation for (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide?
The canonical SMILES for (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OC(C)C)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide?
The InChIKey is FHSKJEINKSYCFA-FETRQNOVSA-N. The full InChI is InChI=1S/C43H62N6O10/c1-27(2)20-34-39(51)44-29(5)42(54)49-17-13-16-37(49)41(53)47-36(43(55)48(6)7)26-57-19-12-11-18-56-25-35(40(52)45-34)46-38(50)31-21-32(23-33(22-31)59-28(3)4)58-24-30-14-9-8-10-15-30/h8-10,14-15,21-23,27-29,34-37H,11-13,16-20,24-26H2,1-7H3,(H,44,51)(H,45,52)(H,46,50)(H,47,53)/t29-,34-,35-,36-,37-/m0/s1.
What are the key properties of (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide?
(3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide has a molecular weight of 823.00 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,18S,21S)-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-9-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide is sourced from PubChem (CID 162647921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).