(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

C45H64N6O10 — CID 162671001

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OCC3CCC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C45H64N6O10/c1-29(2)21-36-41(53)46-30(3)44(56)51-18-12-17-39(51)43(55)49-38(45(57)50(4)5)28-59-20-10-9-19-58-27-37(42(54)47-36)48-40(52)33-22-34(60-25-31-13-7-6-8-14-31)24-35(23-33)61-26-32-15-11-16-32/h6-8,13-14,22-24,29-30,32,36-39H,9-12,15-21,25-28H2,1-5H3,(H,46,53)(H,47,54)(H,48,52)(H,49,55)/t30-,36-,37-,38-,39-/m0/s1
InChIKeyQYWHEUIXGHBCAK-RFPILPCVSA-N
MW849.04 g/mol
LogP2.97
Rot. Bonds11

About (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

(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 (PubChem CID 162671001) has the molecular formula C45H64N6O10 and a molecular weight of 849.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162671001
Molecular FormulaC45H64N6O10
Molecular Weight849.04 g/mol
Exact Mass848.47
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OCC3CCC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIInChI=1S/C45H64N6O10/c1-29(2)21-36-41(53)46-30(3)44(56)51-18-12-17-39(51)43(55)49-38(45(57)50(4)5)28-59-20-10-9-19-58-27-37(42(54)47-36)48-40(52)33-22-34(60-25-31-13-7-6-8-14-31)24-35(23-33)61-26-32-15-11-16-32/h6-8,13-14,22-24,29-30,32,36-39H,9-12,15-21,25-28H2,1-5H3,(H,46,53)(H,47,54)(H,48,52)(H,49,55)/t30-,36-,37-,38-,39-/m0/s1
InChIKeyQYWHEUIXGHBCAK-RFPILPCVSA-N
XLogP2.97
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.04
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OCC3CCC3)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-(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?
The InChIKey is QYWHEUIXGHBCAK-RFPILPCVSA-N. The full InChI is InChI=1S/C45H64N6O10/c1-29(2)21-36-41(53)46-30(3)44(56)51-18-12-17-39(51)43(55)49-38(45(57)50(4)5)28-59-20-10-9-19-58-27-37(42(54)47-36)48-40(52)33-22-34(60-25-31-13-7-6-8-14-31)24-35(23-33)61-26-32-15-11-16-32/h6-8,13-14,22-24,29-30,32,36-39H,9-12,15-21,25-28H2,1-5H3,(H,46,53)(H,47,54)(H,48,52)(H,49,55)/t30-,36-,37-,38-,39-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 849.04 g/mol, XLogP of 2.97, 11 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)-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 is sourced from PubChem (CID 162671001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).