(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

C37H56N6O9 — CID 162660426

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(OCC3CC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C37H56N6O9/c1-23(2)18-28-33(45)38-24(3)36(48)43-15-9-12-31(43)35(47)41-30(37(49)42(4)5)22-51-17-7-6-16-50-21-29(34(46)39-28)40-32(44)26-10-8-11-27(19-26)52-20-25-13-14-25/h8,10-11,19,23-25,28-31H,6-7,9,12-18,20-22H2,1-5H3,(H,38,45)(H,39,46)(H,40,44)(H,41,47)/t24-,28-,29-,30-,31-/m0/s1
InChIKeyGXMKTLGGYUFJRM-WWMNZPEASA-N
MW728.89 g/mol
LogP1.00
Rot. Bonds8

About (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

(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 (PubChem CID 162660426) has the molecular formula C37H56N6O9 and a molecular weight of 728.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162660426
Molecular FormulaC37H56N6O9
Molecular Weight728.89 g/mol
Exact Mass728.41
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(OCC3CC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C37H56N6O9/c1-23(2)18-28-33(45)38-24(3)36(48)43-15-9-12-31(43)35(47)41-30(37(49)42(4)5)22-51-17-7-6-16-50-21-29(34(46)39-28)40-32(44)26-10-8-11-27(19-26)52-20-25-13-14-25/h8,10-11,19,23-25,28-31H,6-7,9,12-18,20-22H2,1-5H3,(H,38,45)(H,39,46)(H,40,44)(H,41,47)/t24-,28-,29-,30-,31-/m0/s1
InChIKeyGXMKTLGGYUFJRM-WWMNZPEASA-N
XLogP1.00
TPSA184.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.89
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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)-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-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
(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,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
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
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N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-methoxybenzamide
CID 137340468
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CID 102476189
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-12-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10794174
(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(OCC3CC3)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)-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?
The InChIKey is GXMKTLGGYUFJRM-WWMNZPEASA-N. The full InChI is InChI=1S/C37H56N6O9/c1-23(2)18-28-33(45)38-24(3)36(48)43-15-9-12-31(43)35(47)41-30(37(49)42(4)5)22-51-17-7-6-16-50-21-29(34(46)39-28)40-32(44)26-10-8-11-27(19-26)52-20-25-13-14-25/h8,10-11,19,23-25,28-31H,6-7,9,12-18,20-22H2,1-5H3,(H,38,45)(H,39,46)(H,40,44)(H,41,47)/t24-,28-,29-,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 728.89 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162660426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).