(1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C39H60N4O6 — CID 99662094

IUPAC(1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)NCCN(CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C39H60N4O6/c1-31(2)34(7)10-13-37(31,22-25(34)44)28(47)40-16-19-43(20-17-41-29(48)38-14-11-35(8,26(45)23-38)32(38,3)4)21-18-42-30(49)39-15-12-36(9,27(46)24-39)33(39,5)6/h10-24H2,1-9H3,(H,40,47)(H,41,48)(H,42,49)/t34-,35-,36+,37+,38+,39+/m1/s1
InChIKeySEJRDGJLSUYKMR-ZDEACVEBSA-N
MW680.93 g/mol
LogP3.99
Rot. Bonds12

About (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

(1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 99662094) has the molecular formula C39H60N4O6 and a molecular weight of 680.93 g/mol. Its IUPAC name is (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID99662094
Molecular FormulaC39H60N4O6
Molecular Weight680.93 g/mol
Exact Mass680.45
IUPAC Name(1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)NCCN(CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C39H60N4O6/c1-31(2)34(7)10-13-37(31,22-25(34)44)28(47)40-16-19-43(20-17-41-29(48)38-14-11-35(8,26(45)23-38)32(38,3)4)21-18-42-30(49)39-15-12-36(9,27(46)24-39)33(39,5)6/h10-24H2,1-9H3,(H,40,47)(H,41,48)(H,42,49)/t34-,35-,36+,37+,38+,39+/m1/s1
InChIKeySEJRDGJLSUYKMR-ZDEACVEBSA-N
XLogP3.99
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.93
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 99662094) is (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C(=O)NCCN(CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CC[C@@]1(C)C(=O)C2.
What is the InChIKey of (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is SEJRDGJLSUYKMR-ZDEACVEBSA-N. The full InChI is InChI=1S/C39H60N4O6/c1-31(2)34(7)10-13-37(31,22-25(34)44)28(47)40-16-19-43(20-17-41-29(48)38-14-11-35(8,26(45)23-38)32(38,3)4)21-18-42-30(49)39-15-12-36(9,27(46)24-39)33(39,5)6/h10-24H2,1-9H3,(H,40,47)(H,41,48)(H,42,49)/t34-,35-,36+,37+,38+,39+/m1/s1.
What are the key properties of (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 680.93 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 99662094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).