(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide

C44H49N7O6 — CID 140753555

IUPAC(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide
SMILESCc1c2c3cc(ccc3n1C)OC[C@@H]1C[C@@H](NC(=O)CCc3ccncc3)CN1C(=O)CN(C)C(=O)CC[C@@H](C(=O)NCc1ccc3ccccc3c1)N(C)C2=O
InChIInChI=1S/C44H49N7O6/c1-28-42-36-23-35(12-13-37(36)49(28)3)57-27-34-22-33(47-39(52)15-10-29-17-19-45-20-18-29)25-51(34)41(54)26-48(2)40(53)16-14-38(50(4)44(42)56)43(55)46-24-30-9-11-31-7-5-6-8-32(31)21-30/h5-9,11-13,17-21,23,33-34,38H,10,14-16,22,24-27H2,1-4H3,(H,46,55)(H,47,52)/t33-,34+,38+/m1/s1
InChIKeyLSMQCFUGJIMKCC-CYBCHLBCSA-N
MW771.92 g/mol
LogP4.14
Rot. Bonds7

About (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide

(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide (PubChem CID 140753555) has the molecular formula C44H49N7O6 and a molecular weight of 771.92 g/mol. Its IUPAC name is (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide.

Molecular Properties

Compound Name(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide
PubChem CID140753555
Molecular FormulaC44H49N7O6
Molecular Weight771.92 g/mol
Exact Mass771.37
IUPAC Name(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide
SMILESCc1c2c3cc(ccc3n1C)OC[C@@H]1C[C@@H](NC(=O)CCc3ccncc3)CN1C(=O)CN(C)C(=O)CC[C@@H](C(=O)NCc1ccc3ccccc3c1)N(C)C2=O
InChIInChI=1S/C44H49N7O6/c1-28-42-36-23-35(12-13-37(36)49(28)3)57-27-34-22-33(47-39(52)15-10-29-17-19-45-20-18-29)25-51(34)41(54)26-48(2)40(53)16-14-38(50(4)44(42)56)43(55)46-24-30-9-11-31-7-5-6-8-32(31)21-30/h5-9,11-13,17-21,23,33-34,38H,10,14-16,22,24-27H2,1-4H3,(H,46,55)(H,47,52)/t33-,34+,38+/m1/s1
InChIKeyLSMQCFUGJIMKCC-CYBCHLBCSA-N
XLogP4.14
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide?
The IUPAC name of (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide (CID 140753555) is (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide.
What is the SMILES notation for (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide?
The canonical SMILES for (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide is Cc1c2c3cc(ccc3n1C)OC[C@@H]1C[C@@H](NC(=O)CCc3ccncc3)CN1C(=O)CN(C)C(=O)CC[C@@H](C(=O)NCc1ccc3ccccc3c1)N(C)C2=O.
What is the InChIKey of (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide?
The InChIKey is LSMQCFUGJIMKCC-CYBCHLBCSA-N. The full InChI is InChI=1S/C44H49N7O6/c1-28-42-36-23-35(12-13-37(36)49(28)3)57-27-34-22-33(47-39(52)15-10-29-17-19-45-20-18-29)25-51(34)41(54)26-48(2)40(53)16-14-38(50(4)44(42)56)43(55)46-24-30-9-11-31-7-5-6-8-32(31)21-30/h5-9,11-13,17-21,23,33-34,38H,10,14-16,22,24-27H2,1-4H3,(H,46,55)(H,47,52)/t33-,34+,38+/m1/s1.
What are the key properties of (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide?
(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide has a molecular weight of 771.92 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide is sourced from PubChem (CID 140753555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).