(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

C26H46N6O7 — CID 162673345

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](N)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C26H46N6O7/c1-16(2)13-19-23(34)28-17(3)25(36)32-10-8-9-21(32)24(35)30-20(26(37)31(4)5)15-39-12-7-6-11-38-14-18(27)22(33)29-19/h16-21H,6-15,27H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyOPKJYUIJQBOMDV-SXYSDOLCSA-N
MW554.69 g/mol
LogP-1.26
Rot. Bonds3

About (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

(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 (PubChem CID 162673345) has the molecular formula C26H46N6O7 and a molecular weight of 554.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162673345
Molecular FormulaC26H46N6O7
Molecular Weight554.69 g/mol
Exact Mass554.34
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](N)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C26H46N6O7/c1-16(2)13-19-23(34)28-17(3)25(36)32-10-8-9-21(32)24(35)30-20(26(37)31(4)5)15-39-12-7-6-11-38-14-18(27)22(33)29-19/h16-21H,6-15,27H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyOPKJYUIJQBOMDV-SXYSDOLCSA-N
XLogP-1.26
TPSA172.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
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,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
(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,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(3S,6S,12S,15S,18S)-12-butan-2-yl-15-(2-methylpropyl)-3-propan-2-yl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 14160067
methyl 9-amino-6-methyl-5,8-dioxo-1,11-dioxa-4,7-diazacyclopentadecane-3-carboxylate
CID 123217426
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@@H](N)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)-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?
The InChIKey is OPKJYUIJQBOMDV-SXYSDOLCSA-N. The full InChI is InChI=1S/C26H46N6O7/c1-16(2)13-19-23(34)28-17(3)25(36)32-10-8-9-21(32)24(35)30-20(26(37)31(4)5)15-39-12-7-6-11-38-14-18(27)22(33)29-19/h16-21H,6-15,27H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 554.69 g/mol, XLogP of -1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162673345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).