(2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide

C30H38N6O6 — CID 15088040

IUPAC(2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide
SMILESNC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@]2(CCc3ccccc3C2)C(=O)N1
InChIInChI=1S/C30H38N6O6/c31-22(16-18-7-9-21(37)10-8-18)27(40)34-24-6-3-15-33-25(38)12-11-23(26(32)39)35-29(42)30(36-28(24)41)14-13-19-4-1-2-5-20(19)17-30/h1-2,4-5,7-10,22-24,37H,3,6,11-17,31H2,(H2,32,39)(H,33,38)(H,34,40)(H,35,42)(H,36,41)/t22-,23-,24+,30+/m0/s1
InChIKeyIJZIWUAJVCVWNA-GBXOJDCZSA-N
MW578.67 g/mol
LogP-0.55
Rot. Bonds5

About (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide

(2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide (PubChem CID 15088040) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide.

Molecular Properties

Compound Name(2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide
PubChem CID15088040
Molecular FormulaC30H38N6O6
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name(2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide
SMILESNC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@]2(CCc3ccccc3C2)C(=O)N1
InChIInChI=1S/C30H38N6O6/c31-22(16-18-7-9-21(37)10-8-18)27(40)34-24-6-3-15-33-25(38)12-11-23(26(32)39)35-29(42)30(36-28(24)41)14-13-19-4-1-2-5-20(19)17-30/h1-2,4-5,7-10,22-24,37H,3,6,11-17,31H2,(H2,32,39)(H,33,38)(H,34,40)(H,35,42)(H,36,41)/t22-,23-,24+,30+/m0/s1
InChIKeyIJZIWUAJVCVWNA-GBXOJDCZSA-N
XLogP-0.55
TPSA205.74 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 5-0.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide?
The IUPAC name of (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide (CID 15088040) is (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide.
What is the SMILES notation for (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide?
The canonical SMILES for (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide is NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@]2(CCc3ccccc3C2)C(=O)N1.
What is the InChIKey of (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide?
The InChIKey is IJZIWUAJVCVWNA-GBXOJDCZSA-N. The full InChI is InChI=1S/C30H38N6O6/c31-22(16-18-7-9-21(37)10-8-18)27(40)34-24-6-3-15-33-25(38)12-11-23(26(32)39)35-29(42)30(36-28(24)41)14-13-19-4-1-2-5-20(19)17-30/h1-2,4-5,7-10,22-24,37H,3,6,11-17,31H2,(H2,32,39)(H,33,38)(H,34,40)(H,35,42)(H,36,41)/t22-,23-,24+,30+/m0/s1.
What are the key properties of (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide?
(2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide has a molecular weight of 578.67 g/mol, XLogP of -0.55, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,8,14-trioxospiro[1,4,9-triazacyclotetradecane-2,3'-2,4-dihydro-1H-naphthalene]-5-carboxamide is sourced from PubChem (CID 15088040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).