N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide

C26H36N2O4 — CID 77107553

IUPACN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C26H36N2O4/c1-16(2)3-8-24(31)27-21-13-26(32)23-11-18-6-7-19(29)12-20(18)25(26,14-22(21)30)9-10-28(23)15-17-4-5-17/h6-7,12,16-17,21,23,29,32H,3-5,8-11,13-15H2,1-2H3,(H,27,31)/t21-,23+,25+,26+/m0/s1
InChIKeyNSJXQNTZZXTVKQ-BKRIMNEDSA-N
MW440.58 g/mol
LogP2.69
Rot. Bonds6

About N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide

N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide (PubChem CID 77107553) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide
PubChem CID77107553
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC NameN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C26H36N2O4/c1-16(2)3-8-24(31)27-21-13-26(32)23-11-18-6-7-19(29)12-20(18)25(26,14-22(21)30)9-10-28(23)15-17-4-5-17/h6-7,12,16-17,21,23,29,32H,3-5,8-11,13-15H2,1-2H3,(H,27,31)/t21-,23+,25+,26+/m0/s1
InChIKeyNSJXQNTZZXTVKQ-BKRIMNEDSA-N
XLogP2.69
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide?
The IUPAC name of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide (CID 77107553) is N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide?
The canonical SMILES for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.
What is the InChIKey of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide?
The InChIKey is NSJXQNTZZXTVKQ-BKRIMNEDSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-16(2)3-8-24(31)27-21-13-26(32)23-11-18-6-7-19(29)12-20(18)25(26,14-22(21)30)9-10-28(23)15-17-4-5-17/h6-7,12,16-17,21,23,29,32H,3-5,8-11,13-15H2,1-2H3,(H,27,31)/t21-,23+,25+,26+/m0/s1.
What are the key properties of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide?
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide has a molecular weight of 440.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-4-methylpentanamide is sourced from PubChem (CID 77107553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).